Mercurial > repos > chemteam > ambertools_parmchk2

annotate test-data/LigA_prmchk.mol2 @ 7:79f570a89e3d draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
author chemteam
date Tue, 16 Feb 2021 21:56:40 +0000
parents a1a204464657
children
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a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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1 @<TRIPOS>MOLECULE
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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2 MOL
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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3 24 24 1 0 0
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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4 SMALL
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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5 bcc
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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8 @<TRIPOS>ATOM
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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9 1 C 49.2110 26.9920 85.5530 c2 1 MOL -0.412000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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10 2 H 49.1050 28.0330 85.7020 ha 1 MOL 0.190500
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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11 3 H1 48.8320 26.6060 84.6410 ha 1 MOL 0.190500
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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12 4 C1 49.8460 26.1960 86.4430 c2 1 MOL 0.290000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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13 5 C2 50.0590 24.7460 86.2630 c2 1 MOL 0.448000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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14 6 O 50.4810 24.0440 87.2160 o 1 MOL -0.224000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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15 7 O1 49.8330 24.2110 85.1490 o 1 MOL -0.224000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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16 8 O2 50.3730 26.8140 87.5890 os 1 MOL -0.260000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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17 9 C3 51.7280 27.3660 87.5930 c3 1 MOL -0.040000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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18 10 H2 51.8840 27.9250 88.5040 h1 1 MOL 0.169000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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19 11 C4 51.8170 28.2920 86.3980 c2 1 MOL -0.190000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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20 12 H3 51.3990 29.2560 86.5300 ha 1 MOL 0.188000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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21 13 C5 52.1840 27.8630 85.1670 c2 1 MOL 0.171000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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22 14 C6 52.8190 26.5610 85.0450 c2 1 MOL -0.190000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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23 15 H4 53.0370 26.2220 84.0630 ha 1 MOL 0.188000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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24 16 C7 53.1170 25.8090 86.1190 c2 1 MOL -0.040000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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25 17 H5 53.5700 24.8590 86.0130 ha 1 MOL 0.169000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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26 18 C8 52.7610 26.1980 87.5410 c3 1 MOL -0.003000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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27 19 H6 52.3530 25.3480 88.0710 h1 1 MOL 0.221000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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28 20 O3 54.0020 26.6280 88.1730 oh 1 MOL -0.280000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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29 21 H7 54.4570 27.1880 87.5220 ho 1 MOL 0.215000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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30 22 C9 51.9410 28.6780 83.9640 c2 1 MOL 0.366000
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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31 23 O4 51.9100 29.9280 84.0860 o 1 MOL -0.472500
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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32 24 O5 51.8570 28.1570 82.8230 o 1 MOL -0.472500
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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33 @<TRIPOS>BOND
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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58 @<TRIPOS>SUBSTRUCTURE
a1a204464657 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 30f274b0c065dc842ca4e04aa34879443de60bcc
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59 1 MOL 1 TEMP 0 **** **** 0 ROOT