Mercurial > repos > bgruening > sucos_max_score
annotate test-data/cluster5.sdf @ 5:d4c67ced6abc draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit c35334ca80c87a5078da1a6df85b34e23b80d837"
author | bgruening |
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date | Wed, 15 Apr 2020 09:26:07 -0400 |
parents | bb5365381c8f |
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rev | line source |
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0
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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1 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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2 RDKit 3D |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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3 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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4 20 21 0 0 0 0 0 0 0 0999 V2000 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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5 23.0110 10.6350 19.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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6 24.2670 11.1650 19.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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7 25.2960 11.1360 20.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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changeset
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8 24.9890 12.0920 21.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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9 23.7420 11.5350 21.9210 C 0 0 2 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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10 22.6410 11.4290 20.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
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11 26.6000 11.4040 19.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
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12 27.7300 10.8900 20.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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13 27.6290 9.6500 21.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
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14 28.6700 9.1850 21.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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15 29.8180 9.9600 22.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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16 29.9260 11.1970 21.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
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17 28.8800 11.6630 20.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
changeset
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18 23.3760 12.3720 23.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
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19 24.0930 12.1770 24.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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20 22.4610 13.1780 23.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
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21 23.8850 12.9460 25.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
diff
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22 24.7100 14.2290 25.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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changeset
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23 26.3830 13.8570 26.0370 S 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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24 30.8240 9.5080 22.7950 F 0 0 0 0 0 0 0 0 0 0 0 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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25 2 1 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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26 3 2 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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27 4 3 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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28 5 4 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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29 6 1 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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30 6 5 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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31 7 3 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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32 8 7 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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33 9 8 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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34 10 9 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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35 11 10 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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36 12 11 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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37 13 8 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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38 13 12 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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39 5 14 1 1 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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40 15 14 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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41 16 14 2 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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42 17 15 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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43 18 17 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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44 19 18 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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45 20 11 1 0 |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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46 M END |
bb5365381c8f
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
bgruening
parents:
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47 $$$$ |