Mercurial > repos > chemteam > gromacs_extract_topology
annotate test-data/cid1_GMX.top @ 0:9faa4f4b8b76 draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
| author | chemteam |
|---|---|
| date | Thu, 27 Jan 2022 18:17:05 +0000 |
| parents | |
| children |
| rev | line source |
|---|---|
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0
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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changeset
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1 ; cid1_GMX.top created by acpype (v: 2021-02-05T22:15:50CET) on Wed Dec 15 14:23:59 2021 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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2 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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3 [ defaults ] |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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4 ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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5 1 2 yes 0.5 0.8333 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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6 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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7 [ atomtypes ] |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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8 ;name bond_type mass charge ptype sigma epsilon Amb |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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changeset
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9 ca ca 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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changeset
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10 cc cc 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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changeset
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11 cd cd 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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changeset
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12 c c 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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changeset
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13 c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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14 nb nb 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
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15 na na 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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16 n n 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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changeset
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17 n4 n4 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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changeset
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18 o o 0.00000 0.00000 A 2.95992e-01 8.78640e-01 ; 1.66 0.2100 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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changeset
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19 cl cl 0.00000 0.00000 A 3.47094e-01 1.10876e+00 ; 1.95 0.2650 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
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20 ha ha 0.00000 0.00000 A 2.59964e-01 6.27600e-02 ; 1.46 0.0150 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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changeset
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21 h4 h4 0.00000 0.00000 A 2.51055e-01 6.27600e-02 ; 1.41 0.0150 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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changeset
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22 hc hc 0.00000 0.00000 A 2.64953e-01 6.56888e-02 ; 1.49 0.0157 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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23 hx hx 0.00000 0.00000 A 1.95998e-01 6.56888e-02 ; 1.10 0.0157 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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changeset
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24 h1 h1 0.00000 0.00000 A 2.47135e-01 6.56888e-02 ; 1.39 0.0157 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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25 hn hn 0.00000 0.00000 A 1.06908e-01 6.56888e-02 ; 0.60 0.0157 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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26 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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27 [ moleculetype ] |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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28 ;name nrexcl |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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29 cid1 3 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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30 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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31 [ atoms ] |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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32 ; nr type resi res atom cgnr charge mass ; qtot bond_type |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
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33 1 ca 1 cid1 C1 1 -0.236300 12.01000 ; qtot -0.236 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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changeset
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34 2 ca 1 cid1 C2 2 -0.079000 12.01000 ; qtot -0.315 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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changeset
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35 3 cc 1 cid1 C3 3 -0.068000 12.01000 ; qtot -0.383 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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36 4 ca 1 cid1 C4 4 0.441200 12.01000 ; qtot 0.058 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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37 5 ca 1 cid1 C5 5 0.436200 12.01000 ; qtot 0.494 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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38 6 cd 1 cid1 C6 6 -0.088300 12.01000 ; qtot 0.406 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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changeset
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39 7 ca 1 cid1 C7 7 -0.300600 12.01000 ; qtot 0.105 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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changeset
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40 8 cc 1 cid1 C8 8 -0.083600 12.01000 ; qtot 0.022 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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changeset
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41 9 cd 1 cid1 C9 9 -0.229900 12.01000 ; qtot -0.208 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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42 10 c 1 cid1 C10 10 0.721699 12.01000 ; qtot 0.513 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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43 11 c3 1 cid1 C11 11 -0.099400 12.01000 ; qtot 0.414 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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44 12 c3 1 cid1 C12 12 0.108800 12.01000 ; qtot 0.523 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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45 13 c3 1 cid1 C13 13 0.196800 12.01000 ; qtot 0.720 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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46 14 c3 1 cid1 C14 14 -0.100700 12.01000 ; qtot 0.619 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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47 15 c3 1 cid1 C15 15 0.080100 12.01000 ; qtot 0.699 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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48 16 c3 1 cid1 C16 16 0.099000 12.01000 ; qtot 0.798 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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49 17 nb 1 cid1 N17 17 -0.641000 14.01000 ; qtot 0.157 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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50 18 na 1 cid1 N18 18 -0.155100 14.01000 ; qtot 0.002 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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51 19 n 1 cid1 N19 19 -0.586900 14.01000 ; qtot -0.585 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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52 20 n4 1 cid1 N20 20 -0.687400 14.01000 ; qtot -1.272 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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53 21 o 1 cid1 O21 21 -0.656100 16.00000 ; qtot -1.929 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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54 22 cl 1 cid1 CL22 22 -0.020400 35.45000 ; qtot -1.949 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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55 23 ha 1 cid1 H23 23 0.169000 1.00800 ; qtot -1.780 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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56 24 ha 1 cid1 H24 24 0.138000 1.00800 ; qtot -1.642 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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57 25 ha 1 cid1 H25 25 0.181000 1.00800 ; qtot -1.461 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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58 26 h4 1 cid1 H26 26 0.052100 1.00800 ; qtot -1.409 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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59 27 h4 1 cid1 H27 27 0.039100 1.00800 ; qtot -1.370 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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60 28 h4 1 cid1 H28 28 0.195000 1.00800 ; qtot -1.175 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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61 29 hc 1 cid1 H29 29 0.088700 1.00800 ; qtot -1.086 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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changeset
|
62 30 hc 1 cid1 H30 30 0.088700 1.00800 ; qtot -0.997 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
63 31 hx 1 cid1 H31 31 0.103700 1.00800 ; qtot -0.894 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
64 32 hx 1 cid1 H32 32 0.103700 1.00800 ; qtot -0.790 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
65 33 hx 1 cid1 H33 33 0.143700 1.00800 ; qtot -0.646 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
66 34 hc 1 cid1 H34 34 0.103700 1.00800 ; qtot -0.543 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
67 35 hx 1 cid1 H35 35 0.110367 1.00800 ; qtot -0.432 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
68 36 hx 1 cid1 H36 36 0.110367 1.00800 ; qtot -0.322 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
69 37 hx 1 cid1 H37 37 0.110367 1.00800 ; qtot -0.211 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
70 38 h1 1 cid1 H38 38 0.069700 1.00800 ; qtot -0.142 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
71 39 h1 1 cid1 H39 39 0.069700 1.00800 ; qtot -0.072 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
72 40 hn 1 cid1 H40 40 0.302700 1.00800 ; qtot 0.231 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
73 41 hn 1 cid1 H41 41 0.322500 1.00800 ; qtot 0.553 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
74 42 hn 1 cid1 H42 42 0.446800 1.00800 ; qtot 1.000 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
75 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
76 [ bonds ] |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
77 ; ai aj funct r k |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
78 1 2 1 1.3984e-01 3.8585e+05 ; C1 - C2 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
79 1 4 1 1.3984e-01 3.8585e+05 ; C1 - C4 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
80 1 23 1 1.0860e-01 2.8937e+05 ; C1 - H23 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
81 2 7 1 1.3984e-01 3.8585e+05 ; C2 - C7 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
82 2 24 1 1.0860e-01 2.8937e+05 ; C2 - H24 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
83 3 8 1 1.4278e-01 3.5129e+05 ; C3 - C8 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
84 3 9 1 1.3729e-01 4.1915e+05 ; C3 - C9 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
85 3 25 1 1.0837e-01 2.9213e+05 ; C3 - H25 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
86 4 17 1 1.3390e-01 4.0836e+05 ; C4 - N17 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
87 4 26 1 1.0890e-01 2.8577e+05 ; C4 - H26 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
88 5 7 1 1.3984e-01 3.8585e+05 ; C5 - C7 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
89 5 17 1 1.3390e-01 4.0836e+05 ; C5 - N17 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
90 5 27 1 1.0890e-01 2.8577e+05 ; C5 - H27 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
91 6 8 1 1.3729e-01 4.1915e+05 ; C6 - C8 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
92 6 18 1 1.3802e-01 3.5631e+05 ; C6 - N18 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
93 6 28 1 1.0817e-01 2.9455e+05 ; C6 - H28 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
94 7 13 1 1.5156e-01 2.6861e+05 ; C7 - C13 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
95 8 22 1 1.7354e-01 2.6568e+05 ; C8 - CL22 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
96 9 10 1 1.4676e-01 3.1045e+05 ; C9 - C10 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
97 9 18 1 1.3802e-01 3.5631e+05 ; C9 - N18 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
98 10 19 1 1.3789e-01 3.5782e+05 ; C10 - N19 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
99 10 21 1 1.2183e-01 5.3363e+05 ; C10 - O21 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
100 11 12 1 1.5375e-01 2.5179e+05 ; C11 - C12 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
101 11 14 1 1.5375e-01 2.5179e+05 ; C11 - C14 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
102 11 29 1 1.0969e-01 2.7665e+05 ; C11 - H29 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
103 11 30 1 1.0969e-01 2.7665e+05 ; C11 - H30 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
104 12 20 1 1.5110e-01 2.3707e+05 ; C12 - N20 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
105 12 31 1 1.0910e-01 2.8342e+05 ; C12 - H31 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
106 12 32 1 1.0910e-01 2.8342e+05 ; C12 - H32 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
107 13 14 1 1.5375e-01 2.5179e+05 ; C13 - C14 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
108 13 20 1 1.5110e-01 2.3707e+05 ; C13 - N20 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
109 13 33 1 1.0910e-01 2.8342e+05 ; C13 - H33 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
110 14 16 1 1.5375e-01 2.5179e+05 ; C14 - C16 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
111 14 34 1 1.0969e-01 2.7665e+05 ; C14 - H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
112 15 20 1 1.5110e-01 2.3707e+05 ; C15 - N20 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
113 15 35 1 1.0910e-01 2.8342e+05 ; C15 - H35 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
114 15 36 1 1.0910e-01 2.8342e+05 ; C15 - H36 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
115 15 37 1 1.0910e-01 2.8342e+05 ; C15 - H37 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
116 16 19 1 1.4619e-01 2.7506e+05 ; C16 - N19 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
117 16 38 1 1.0969e-01 2.7665e+05 ; C16 - H38 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
118 16 39 1 1.0969e-01 2.7665e+05 ; C16 - H39 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
119 18 40 1 1.0100e-01 3.4175e+05 ; N18 - H40 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
120 19 41 1 1.0129e-01 3.3740e+05 ; N19 - H41 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
121 20 42 1 1.0304e-01 3.1229e+05 ; N20 - H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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|
122 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
123 [ pairs ] |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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|
124 ; ai aj funct |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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|
125 1 5 1 ; C1 - C5 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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126 1 13 1 ; C1 - C13 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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127 2 14 1 ; C2 - C14 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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128 2 17 1 ; C2 - N17 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
129 2 20 1 ; C2 - N20 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
130 2 26 1 ; C2 - H26 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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131 2 27 1 ; C2 - H27 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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132 2 33 1 ; C2 - H33 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
133 3 19 1 ; C3 - N19 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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134 3 21 1 ; C3 - O21 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
135 3 28 1 ; C3 - H28 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
136 3 40 1 ; C3 - H40 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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|
137 4 7 1 ; C4 - C7 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
138 4 24 1 ; C4 - H24 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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139 4 27 1 ; C4 - H27 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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|
140 5 14 1 ; C5 - C14 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
141 5 20 1 ; C5 - N20 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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142 5 24 1 ; C5 - H24 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
143 5 26 1 ; C5 - H26 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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144 5 33 1 ; C5 - H33 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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|
145 6 10 1 ; C6 - C10 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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146 6 25 1 ; C6 - H25 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
147 7 11 1 ; C7 - C11 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
148 7 12 1 ; C7 - C12 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
149 7 15 1 ; C7 - C15 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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150 7 16 1 ; C7 - C16 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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151 7 34 1 ; C7 - H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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152 7 42 1 ; C7 - H42 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
153 8 10 1 ; C8 - C10 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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154 8 40 1 ; C8 - H40 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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|
155 9 16 1 ; C9 - C16 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
156 9 22 1 ; C9 - CL22 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
157 9 28 1 ; C9 - H28 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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158 9 41 1 ; C9 - H41 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
159 10 14 1 ; C10 - C14 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
160 10 25 1 ; C10 - H25 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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changeset
|
161 10 38 1 ; C10 - H38 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
162 10 39 1 ; C10 - H39 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
163 10 40 1 ; C10 - H40 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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|
164 11 15 1 ; C11 - C15 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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165 11 19 1 ; C11 - N19 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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166 11 33 1 ; C11 - H33 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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|
167 11 38 1 ; C11 - H38 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
168 11 39 1 ; C11 - H39 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
169 11 42 1 ; C11 - H42 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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170 12 16 1 ; C12 - C16 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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171 12 33 1 ; C12 - H33 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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172 12 34 1 ; C12 - H34 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
173 12 35 1 ; C12 - H35 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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174 12 36 1 ; C12 - H36 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
175 12 37 1 ; C12 - H37 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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176 13 17 1 ; C13 - N17 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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177 13 19 1 ; C13 - N19 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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178 13 24 1 ; C13 - H24 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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179 13 27 1 ; C13 - H27 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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180 13 29 1 ; C13 - H29 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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181 13 30 1 ; C13 - H30 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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182 13 31 1 ; C13 - H31 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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183 13 32 1 ; C13 - H32 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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184 13 35 1 ; C13 - H35 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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185 13 36 1 ; C13 - H36 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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186 13 37 1 ; C13 - H37 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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187 13 38 1 ; C13 - H38 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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188 13 39 1 ; C13 - H39 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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189 14 15 1 ; C14 - C15 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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190 14 31 1 ; C14 - H31 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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191 14 32 1 ; C14 - H32 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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192 14 41 1 ; C14 - H41 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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193 14 42 1 ; C14 - H42 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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194 15 31 1 ; C15 - H31 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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195 15 32 1 ; C15 - H32 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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diff
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|
196 15 33 1 ; C15 - H33 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
197 16 20 1 ; C16 - N20 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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diff
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198 16 21 1 ; C16 - O21 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
199 16 29 1 ; C16 - H29 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
200 16 30 1 ; C16 - H30 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
201 16 33 1 ; C16 - H33 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
202 18 19 1 ; N18 - N19 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
203 18 21 1 ; N18 - O21 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
204 18 22 1 ; N18 - CL22 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
205 18 25 1 ; N18 - H25 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
206 19 34 1 ; N19 - H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
207 20 29 1 ; N20 - H29 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
208 20 30 1 ; N20 - H30 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
209 20 34 1 ; N20 - H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
210 21 41 1 ; O21 - H41 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
211 22 25 1 ; CL22 - H25 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
212 22 28 1 ; CL22 - H28 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
213 23 7 1 ; H23 - C7 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
214 23 17 1 ; H23 - N17 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
215 23 24 1 ; H23 - H24 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
216 23 26 1 ; H23 - H26 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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217 28 40 1 ; H28 - H40 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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218 29 31 1 ; H29 - H31 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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219 29 32 1 ; H29 - H32 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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diff
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220 29 34 1 ; H29 - H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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diff
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221 30 31 1 ; H30 - H31 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
222 30 32 1 ; H30 - H32 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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diff
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|
223 30 34 1 ; H30 - H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
224 31 42 1 ; H31 - H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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diff
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|
225 32 42 1 ; H32 - H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
226 33 34 1 ; H33 - H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
227 33 42 1 ; H33 - H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
228 34 38 1 ; H34 - H38 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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diff
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|
229 34 39 1 ; H34 - H39 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
230 35 42 1 ; H35 - H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
231 36 42 1 ; H36 - H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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diff
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|
232 37 42 1 ; H37 - H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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diff
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|
233 38 41 1 ; H38 - H41 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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diff
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|
234 39 41 1 ; H39 - H41 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
235 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
236 [ angles ] |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
237 ; ai aj ak funct theta cth |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
238 1 2 7 1 1.2002e+02 5.5731e+02 ; C1 - C2 - C7 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
239 1 2 24 1 1.1988e+02 4.0334e+02 ; C1 - C2 - H24 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
240 1 4 17 1 1.2294e+02 5.7572e+02 ; C1 - C4 - N17 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
241 1 4 26 1 1.2034e+02 4.0250e+02 ; C1 - C4 - H26 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
242 2 1 4 1 1.2002e+02 5.5731e+02 ; C2 - C1 - C4 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
243 2 1 23 1 1.1988e+02 4.0334e+02 ; C2 - C1 - H23 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
244 2 7 5 1 1.2002e+02 5.5731e+02 ; C2 - C7 - C5 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
245 2 7 13 1 1.2077e+02 5.3137e+02 ; C2 - C7 - C13 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
246 3 8 6 1 1.1419e+02 5.7070e+02 ; C3 - C8 - C6 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
247 3 8 22 1 1.1999e+02 4.8367e+02 ; C3 - C8 - CL22 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
248 3 9 10 1 1.2135e+02 5.4476e+02 ; C3 - C9 - C10 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
249 3 9 18 1 1.0699e+02 6.1421e+02 ; C3 - C9 - N18 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
250 4 1 23 1 1.1988e+02 4.0334e+02 ; C4 - C1 - H23 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
251 4 17 5 1 1.1722e+02 5.7153e+02 ; C4 - N17 - C5 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
252 5 7 13 1 1.2077e+02 5.3137e+02 ; C5 - C7 - C13 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
253 6 8 22 1 1.2341e+02 4.8116e+02 ; C6 - C8 - CL22 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
254 6 18 9 1 1.0990e+02 5.7321e+02 ; C6 - N18 - C9 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
255 6 18 40 1 1.2550e+02 3.9162e+02 ; C6 - N18 - H40 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
256 7 2 24 1 1.1988e+02 4.0334e+02 ; C7 - C2 - H24 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
257 7 5 17 1 1.2294e+02 5.7572e+02 ; C7 - C5 - N17 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
258 7 5 27 1 1.2034e+02 4.0250e+02 ; C7 - C5 - H27 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
259 7 13 14 1 1.1207e+02 5.2802e+02 ; C7 - C13 - C14 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
260 7 13 20 1 1.1380e+02 5.4225e+02 ; C7 - C13 - N20 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
261 7 13 33 1 1.1145e+02 3.8995e+02 ; C7 - C13 - H33 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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|
262 8 3 9 1 1.1419e+02 5.7070e+02 ; C8 - C3 - C9 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
263 8 3 25 1 1.2107e+02 3.9413e+02 ; C8 - C3 - H25 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
264 8 6 18 1 1.0699e+02 6.1421e+02 ; C8 - C6 - N18 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
265 8 6 28 1 1.2848e+02 3.9581e+02 ; C8 - C6 - H28 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
266 9 3 25 1 1.2176e+02 4.0585e+02 ; C9 - C3 - H25 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
267 9 10 19 1 1.1270e+02 5.7823e+02 ; C9 - C10 - N19 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
268 9 10 21 1 1.2393e+02 5.7823e+02 ; C9 - C10 - O21 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
269 9 18 40 1 1.2550e+02 3.9162e+02 ; C9 - N18 - H40 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
270 10 9 18 1 1.1384e+02 5.7484e+02 ; C10 - C9 - N18 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
271 10 19 16 1 1.2069e+02 5.3053e+02 ; C10 - N19 - C16 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
272 10 19 41 1 1.1755e+02 4.0417e+02 ; C10 - N19 - H41 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
273 11 12 20 1 1.1421e+02 5.3723e+02 ; C11 - C12 - N20 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
274 11 12 31 1 1.1056e+02 3.8660e+02 ; C11 - C12 - H31 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
275 11 12 32 1 1.1056e+02 3.8660e+02 ; C11 - C12 - H32 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
276 11 14 13 1 1.1151e+02 5.2635e+02 ; C11 - C14 - C13 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
277 11 14 16 1 1.1151e+02 5.2635e+02 ; C11 - C14 - C16 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
278 11 14 34 1 1.0980e+02 3.8744e+02 ; C11 - C14 - H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
279 12 11 14 1 1.1151e+02 5.2635e+02 ; C12 - C11 - C14 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
280 12 11 29 1 1.0980e+02 3.8744e+02 ; C12 - C11 - H29 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
281 12 11 30 1 1.0980e+02 3.8744e+02 ; C12 - C11 - H30 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
282 12 20 13 1 1.0966e+02 5.2384e+02 ; C12 - N20 - C13 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
283 12 20 15 1 1.0966e+02 5.2384e+02 ; C12 - N20 - C15 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
284 12 20 42 1 1.1011e+02 3.8409e+02 ; C12 - N20 - H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
285 13 14 16 1 1.1151e+02 5.2635e+02 ; C13 - C14 - C16 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
286 13 14 34 1 1.0980e+02 3.8744e+02 ; C13 - C14 - H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
287 13 20 15 1 1.0966e+02 5.2384e+02 ; C13 - N20 - C15 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
288 13 20 42 1 1.1011e+02 3.8409e+02 ; C13 - N20 - H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
289 14 11 29 1 1.0980e+02 3.8744e+02 ; C14 - C11 - H29 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
290 14 11 30 1 1.0980e+02 3.8744e+02 ; C14 - C11 - H30 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
291 14 13 20 1 1.1421e+02 5.3723e+02 ; C14 - C13 - N20 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
292 14 13 33 1 1.1056e+02 3.8660e+02 ; C14 - C13 - H33 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
293 14 16 19 1 1.1161e+02 5.5145e+02 ; C14 - C16 - N19 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
294 14 16 38 1 1.0956e+02 3.8828e+02 ; C14 - C16 - H38 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
295 14 16 39 1 1.0956e+02 3.8828e+02 ; C14 - C16 - H39 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
296 15 20 42 1 1.1011e+02 3.8409e+02 ; C15 - N20 - H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
297 16 14 34 1 1.0980e+02 3.8744e+02 ; C16 - C14 - H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
298 16 19 41 1 1.1768e+02 3.8325e+02 ; C16 - N19 - H41 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
299 17 4 26 1 1.1603e+02 4.3430e+02 ; N17 - C4 - H26 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
300 17 5 27 1 1.1603e+02 4.3430e+02 ; N17 - C5 - H27 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
301 18 6 28 1 1.2053e+02 4.1673e+02 ; N18 - C6 - H28 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
302 19 10 21 1 1.2305e+02 6.2091e+02 ; N19 - C10 - O21 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
303 19 16 38 1 1.0888e+02 4.1673e+02 ; N19 - C16 - H38 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
304 19 16 39 1 1.0888e+02 4.1673e+02 ; N19 - C16 - H39 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
305 20 12 31 1 1.0801e+02 4.0668e+02 ; N20 - C12 - H31 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
306 20 12 32 1 1.0801e+02 4.0668e+02 ; N20 - C12 - H32 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
307 20 13 33 1 1.0801e+02 4.0668e+02 ; N20 - C13 - H33 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
308 20 15 35 1 1.0801e+02 4.0668e+02 ; N20 - C15 - H35 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
309 20 15 36 1 1.0801e+02 4.0668e+02 ; N20 - C15 - H36 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
310 20 15 37 1 1.0801e+02 4.0668e+02 ; N20 - C15 - H37 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
311 29 11 30 1 1.0758e+02 3.2970e+02 ; H29 - C11 - H30 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
312 31 12 32 1 1.0975e+02 3.2803e+02 ; H31 - C12 - H32 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
313 35 15 36 1 1.0975e+02 3.2803e+02 ; H35 - C15 - H36 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
314 35 15 37 1 1.0975e+02 3.2803e+02 ; H35 - C15 - H37 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
315 36 15 37 1 1.0975e+02 3.2803e+02 ; H36 - C15 - H37 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
316 38 16 39 1 1.0846e+02 3.2803e+02 ; H38 - C16 - H39 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
317 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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changeset
|
318 [ dihedrals ] ; propers |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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changeset
|
319 ; for gromacs 4.5 or higher, using funct 9 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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|
320 ; i j k l func phase kd pn |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
321 1 2 7 5 9 180.00 15.16700 2 ; C1- C2- C7- C5 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
322 1 2 7 13 9 180.00 15.16700 2 ; C1- C2- C7- C13 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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changeset
|
323 1 4 17 5 9 180.00 20.08320 2 ; C1- C4- N17- C5 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
324 2 1 4 17 9 180.00 15.16700 2 ; C2- C1- C4- N17 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
325 2 1 4 26 9 180.00 15.16700 2 ; C2- C1- C4- H26 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
326 2 7 5 17 9 180.00 15.16700 2 ; C2- C7- C5- N17 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
327 2 7 5 27 9 180.00 15.16700 2 ; C2- C7- C5- H27 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
328 2 7 13 14 9 0.00 0.00000 0 ; C2- C7- C13- C14 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
329 2 7 13 20 9 0.00 0.00000 0 ; C2- C7- C13- N20 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
330 2 7 13 33 9 0.00 0.00000 0 ; C2- C7- C13- H33 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
331 3 8 6 18 9 180.00 16.73600 2 ; C3- C8- C6- N18 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
332 3 8 6 28 9 180.00 16.73600 2 ; C3- C8- C6- H28 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
333 3 9 10 19 9 180.00 12.02900 2 ; C3- C9- C10- N19 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
334 3 9 10 21 9 180.00 12.02900 2 ; C3- C9- C10- O21 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
335 3 9 18 6 9 180.00 7.11280 2 ; C3- C9- N18- C6 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
336 3 9 18 40 9 180.00 7.11280 2 ; C3- C9- N18- H40 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
337 4 1 2 7 9 180.00 15.16700 2 ; C4- C1- C2- C7 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
338 4 1 2 24 9 180.00 15.16700 2 ; C4- C1- C2- H24 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
339 4 17 5 7 9 180.00 20.08320 2 ; C4- N17- C5- C7 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
340 4 17 5 27 9 180.00 20.08320 2 ; C4- N17- C5- H27 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
341 5 7 2 24 9 180.00 15.16700 2 ; C5- C7- C2- H24 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
342 5 7 13 14 9 0.00 0.00000 0 ; C5- C7- C13- C14 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
343 5 7 13 20 9 0.00 0.00000 0 ; C5- C7- C13- N20 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
344 5 7 13 33 9 0.00 0.00000 0 ; C5- C7- C13- H33 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
345 5 17 4 26 9 180.00 20.08320 2 ; C5- N17- C4- H26 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
346 6 8 3 9 9 180.00 16.73600 2 ; C6- C8- C3- C9 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
347 6 8 3 25 9 180.00 16.73600 2 ; C6- C8- C3- H25 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
348 6 18 9 10 9 180.00 7.11280 2 ; C6- N18- C9- C10 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
349 7 13 14 11 9 0.00 0.65084 3 ; C7- C13- C14- C11 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
350 7 13 14 16 9 0.00 0.65084 3 ; C7- C13- C14- C16 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
351 7 13 14 34 9 0.00 0.65084 3 ; C7- C13- C14- H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
352 7 13 20 12 9 0.00 0.65084 3 ; C7- C13- N20- C12 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
353 7 13 20 12 9 0.00 2.92880 2 ; C7- C13- N20- C12 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
354 7 13 20 15 9 0.00 0.65084 3 ; C7- C13- N20- C15 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
355 7 13 20 15 9 0.00 2.92880 2 ; C7- C13- N20- C15 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
356 7 13 20 42 9 0.00 0.65084 3 ; C7- C13- N20- H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
357 8 3 9 10 9 180.00 16.73600 2 ; C8- C3- C9- C10 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
358 8 3 9 18 9 180.00 16.73600 2 ; C8- C3- C9- N18 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
359 8 6 18 9 9 180.00 7.11280 2 ; C8- C6- N18- C9 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
360 8 6 18 40 9 180.00 7.11280 2 ; C8- C6- N18- H40 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
361 9 3 8 22 9 180.00 16.73600 2 ; C9- C3- C8- CL22 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
362 9 10 19 16 9 180.00 10.46000 2 ; C9- C10- N19- C16 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
363 9 10 19 41 9 180.00 10.46000 2 ; C9- C10- N19- H41 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
364 9 18 6 28 9 180.00 7.11280 2 ; C9- N18- C6- H28 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
365 10 9 3 25 9 180.00 16.73600 2 ; C10- C9- C3- H25 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
366 10 9 18 40 9 180.00 7.11280 2 ; C10- C9- N18- H40 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
367 10 19 16 14 9 0.00 0.00000 0 ; C10- N19- C16- C14 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
368 10 19 16 14 9 0.00 2.21752 1 ; C10- N19- C16- C14 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
369 10 19 16 14 9 180.00 0.62760 3 ; C10- N19- C16- C14 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
370 10 19 16 14 9 180.00 2.09200 4 ; C10- N19- C16- C14 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
371 10 19 16 38 9 0.00 0.00000 0 ; C10- N19- C16- H38 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
372 10 19 16 39 9 0.00 0.00000 0 ; C10- N19- C16- H39 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
373 11 12 20 13 9 0.00 0.65084 3 ; C11- C12- N20- C13 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
374 11 12 20 15 9 0.00 0.65084 3 ; C11- C12- N20- C15 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
375 11 12 20 42 9 0.00 0.65084 3 ; C11- C12- N20- H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
376 11 14 13 20 9 0.00 0.65084 3 ; C11- C14- C13- N20 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
377 11 14 13 33 9 0.00 0.65084 3 ; C11- C14- C13- H33 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
378 11 14 16 19 9 0.00 0.65084 3 ; C11- C14- C16- N19 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
379 11 14 16 38 9 0.00 0.65084 3 ; C11- C14- C16- H38 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
380 11 14 16 39 9 0.00 0.65084 3 ; C11- C14- C16- H39 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
381 12 11 14 13 9 0.00 0.75312 3 ; C12- C11- C14- C13 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
382 12 11 14 13 9 180.00 0.83680 1 ; C12- C11- C14- C13 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
383 12 11 14 13 9 180.00 1.04600 2 ; C12- C11- C14- C13 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
384 12 11 14 16 9 0.00 0.75312 3 ; C12- C11- C14- C16 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
385 12 11 14 16 9 180.00 0.83680 1 ; C12- C11- C14- C16 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
386 12 11 14 16 9 180.00 1.04600 2 ; C12- C11- C14- C16 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
387 12 11 14 34 9 0.00 0.66944 3 ; C12- C11- C14- H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
388 12 20 13 14 9 0.00 0.65084 3 ; C12- N20- C13- C14 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
389 12 20 13 33 9 0.00 0.65084 3 ; C12- N20- C13- H33 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
390 12 20 15 35 9 0.00 0.65084 3 ; C12- N20- C15- H35 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
391 12 20 15 36 9 0.00 0.65084 3 ; C12- N20- C15- H36 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
392 12 20 15 37 9 0.00 0.65084 3 ; C12- N20- C15- H37 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
393 13 7 2 24 9 180.00 15.16700 2 ; C13- C7- C2- H24 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
394 13 7 5 17 9 180.00 15.16700 2 ; C13- C7- C5- N17 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
395 13 7 5 27 9 180.00 15.16700 2 ; C13- C7- C5- H27 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
396 13 14 11 29 9 0.00 0.66944 3 ; C13- C14- C11- H29 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
397 13 14 11 30 9 0.00 0.66944 3 ; C13- C14- C11- H30 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
398 13 14 16 19 9 0.00 0.65084 3 ; C13- C14- C16- N19 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
399 13 14 16 38 9 0.00 0.65084 3 ; C13- C14- C16- H38 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
400 13 14 16 39 9 0.00 0.65084 3 ; C13- C14- C16- H39 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
401 13 20 12 31 9 0.00 0.65084 3 ; C13- N20- C12- H31 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
402 13 20 12 32 9 0.00 0.65084 3 ; C13- N20- C12- H32 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
403 13 20 15 35 9 0.00 0.65084 3 ; C13- N20- C15- H35 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
404 13 20 15 36 9 0.00 0.65084 3 ; C13- N20- C15- H36 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
405 13 20 15 37 9 0.00 0.65084 3 ; C13- N20- C15- H37 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
406 14 11 12 20 9 0.00 0.65084 3 ; C14- C11- C12- N20 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
407 14 11 12 31 9 0.00 0.65084 3 ; C14- C11- C12- H31 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
408 14 11 12 32 9 0.00 0.65084 3 ; C14- C11- C12- H32 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
409 14 13 20 15 9 0.00 0.65084 3 ; C14- C13- N20- C15 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
410 14 13 20 42 9 0.00 0.65084 3 ; C14- C13- N20- H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
411 14 16 19 41 9 0.00 0.00000 0 ; C14- C16- N19- H41 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
412 15 20 12 31 9 0.00 0.65084 3 ; C15- N20- C12- H31 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
413 15 20 12 32 9 0.00 0.65084 3 ; C15- N20- C12- H32 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
414 15 20 13 33 9 0.00 0.65084 3 ; C15- N20- C13- H33 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
415 16 14 11 29 9 0.00 0.66944 3 ; C16- C14- C11- H29 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
416 16 14 11 30 9 0.00 0.66944 3 ; C16- C14- C11- H30 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
417 16 14 13 20 9 0.00 0.65084 3 ; C16- C14- C13- N20 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
418 16 14 13 33 9 0.00 0.65084 3 ; C16- C14- C13- H33 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
419 16 19 10 21 9 180.00 10.46000 2 ; C16- N19- C10- O21 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
420 18 6 8 22 9 180.00 16.73600 2 ; N18- C6- C8- CL22 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
421 18 9 3 25 9 180.00 16.73600 2 ; N18- C9- C3- H25 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
422 18 9 10 19 9 180.00 12.02900 2 ; N18- C9- C10- N19 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
423 18 9 10 21 9 180.00 12.02900 2 ; N18- C9- C10- O21 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
424 19 16 14 34 9 0.00 0.65084 3 ; N19- C16- C14- H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
425 20 12 11 29 9 0.00 0.65084 3 ; N20- C12- C11- H29 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
426 20 12 11 30 9 0.00 0.65084 3 ; N20- C12- C11- H30 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
427 20 13 14 34 9 0.00 0.65084 3 ; N20- C13- C14- H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
428 21 10 19 41 9 0.00 8.36800 1 ; O21- C10- N19- H41 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
429 21 10 19 41 9 180.00 10.46000 2 ; O21- C10- N19- H41 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
430 22 8 3 25 9 180.00 16.73600 2 ; CL22- C8- C3- H25 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
431 22 8 6 28 9 180.00 16.73600 2 ; CL22- C8- C6- H28 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
432 23 1 2 7 9 180.00 15.16700 2 ; H23- C1- C2- C7 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
433 23 1 2 24 9 180.00 15.16700 2 ; H23- C1- C2- H24 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
434 23 1 4 17 9 180.00 15.16700 2 ; H23- C1- C4- N17 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
435 23 1 4 26 9 180.00 15.16700 2 ; H23- C1- C4- H26 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
436 28 6 18 40 9 180.00 7.11280 2 ; H28- C6- N18- H40 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
437 29 11 12 31 9 0.00 0.65084 3 ; H29- C11- C12- H31 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
438 29 11 12 32 9 0.00 0.65084 3 ; H29- C11- C12- H32 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
439 29 11 14 34 9 0.00 0.62760 3 ; H29- C11- C14- H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
440 30 11 12 31 9 0.00 0.65084 3 ; H30- C11- C12- H31 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
441 30 11 12 32 9 0.00 0.65084 3 ; H30- C11- C12- H32 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
442 30 11 14 34 9 0.00 0.62760 3 ; H30- C11- C14- H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
443 31 12 20 42 9 0.00 0.65084 3 ; H31- C12- N20- H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
444 32 12 20 42 9 0.00 0.65084 3 ; H32- C12- N20- H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
445 33 13 14 34 9 0.00 0.65084 3 ; H33- C13- C14- H34 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
446 33 13 20 42 9 0.00 0.65084 3 ; H33- C13- N20- H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
447 34 14 16 38 9 0.00 0.65084 3 ; H34- C14- C16- H38 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
448 34 14 16 39 9 0.00 0.65084 3 ; H34- C14- C16- H39 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
449 35 15 20 42 9 0.00 0.65084 3 ; H35- C15- N20- H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
450 36 15 20 42 9 0.00 0.65084 3 ; H36- C15- N20- H42 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
451 37 15 20 42 9 0.00 0.65084 3 ; H37- C15- N20- H42 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
452 38 16 19 41 9 0.00 0.00000 0 ; H38- C16- N19- H41 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
453 39 16 19 41 9 0.00 0.00000 0 ; H39- C16- N19- H41 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
454 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
455 [ dihedrals ] ; impropers |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
456 ; treated as propers in GROMACS to use correct AMBER analytical function |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
457 ; i j k l func phase kd pn |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
458 1 7 2 24 4 180.00 4.60240 2 ; C1- C7- C2- H24 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
459 1 26 4 17 4 180.00 4.60240 2 ; C1- H26- C4- N17 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
460 2 5 7 13 4 180.00 4.60240 2 ; C2- C5- C7- C13 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
461 3 6 8 22 4 180.00 4.60240 2 ; C3- C6- C8- CL22 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
462 6 9 18 40 4 180.00 4.60240 2 ; C6- C9- N18- H40 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
463 7 27 5 17 4 180.00 4.60240 2 ; C7- H27- C5- N17 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
464 8 9 3 25 4 180.00 4.60240 2 ; C8- C9- C3- H25 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
465 8 28 6 18 4 180.00 4.60240 2 ; C8- H28- C6- N18 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
466 9 19 10 21 4 180.00 43.93200 2 ; C9- N19- C10- O21 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
467 10 3 9 18 4 180.00 4.60240 2 ; C10- C3- C9- N18 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
468 10 16 19 41 4 180.00 4.60240 2 ; C10- C16- N19- H41 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
changeset
|
469 23 1 4 2 4 180.00 4.60240 2 ; H23- C1- C4- C2 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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|
470 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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471 [ system ] |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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|
472 cid1 |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
473 |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
474 [ molecules ] |
|
9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
475 ; Compound nmols |
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9faa4f4b8b76
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff
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|
476 cid1 1 |