Mercurial > repos > bgruening > ctb_rdkit_descriptors

annotate rdkit_descriptors.xml @ 9:0993ac4f4a23 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit c1d813d3f0fec60ea6efe8a11e59d98bfdc1636f"
author bgruening
date Sat, 04 Dec 2021 16:40:00 +0000
parents a1c53f0533b0
children
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cf725c82c865 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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1 <tool id="ctb_rdkit_descriptors" name="Descriptors" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
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a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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2 <description>calculated with RDKit</description>
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cf725c82c865 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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3 <macros>
cf725c82c865 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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4 <token name="@TOOL_VERSION@">2020.03.4</token>
8
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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5 <token name="@GALAXY_VERSION@">1</token>
7
cf725c82c865 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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6 </macros>
0
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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7 <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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8 <requirements>
7
cf725c82c865 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
bgruening
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9 <requirement type="package" version="@TOOL_VERSION@">rdkit</requirement>
0
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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10 </requirements>
1
13c6f797f1c3 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit e47eeb5a5744d0989b0225fd9602bce912a5e517
bgruening
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11 <command detect_errors="exit_code">
0
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
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12 <![CDATA[
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
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13 python '$__tool_directory__/rdkit_descriptors.py'
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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14 -i '${infile}'
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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15 --iformat '${infile.ext}'
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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16 -o '${outfile}'
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a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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17 #if $select_multiple:
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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18 -s '${select_multiple}'
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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19 #end if
0
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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20 $header
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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21 ]]>
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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22 </command>
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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23 <inputs>
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a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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24 <param name="infile" format="smi,sdf,mol2,pdb,inchi" type="data" label="Molecule data"
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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25 help="In SDF, SMILES, MOL2, PDB or InChI format"/>
0
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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26 <param name="header" type="boolean" label="Include the descriptor name as header"
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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27 truevalue="--header" falsevalue="" checked="false" />
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a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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28 <param name="select_multiple" type="select" label="Calculate only a subset of the descriptors"
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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29 multiple="true" help="If left blank, all descriptors will be calculated">
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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30 <option value="BalabanJ">BalabanJ</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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31 <option value="BertzCT">BertzCT</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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32 <option value="Chi0">Chi0</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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33 <option value="Chi0n">Chi0n</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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34 <option value="Chi0v">Chi0v</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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35 <option value="Chi1">Chi1</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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36 <option value="Chi1n">Chi1n</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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37 <option value="Chi1v">Chi1v</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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38 <option value="Chi2n">Chi2n</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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39 <option value="Chi2v">Chi2v</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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40 <option value="Chi3n">Chi3n</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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41 <option value="Chi3v">Chi3v</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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42 <option value="Chi4n">Chi4n</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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43 <option value="Chi4v">Chi4v</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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44 <option value="EState_VSA1">EState_VSA1</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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45 <option value="EState_VSA10">EState_VSA10</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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46 <option value="EState_VSA11">EState_VSA11</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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47 <option value="EState_VSA2">EState_VSA2</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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48 <option value="EState_VSA3">EState_VSA3</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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49 <option value="EState_VSA4">EState_VSA4</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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50 <option value="EState_VSA5">EState_VSA5</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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51 <option value="EState_VSA6">EState_VSA6</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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52 <option value="EState_VSA7">EState_VSA7</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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53 <option value="EState_VSA8">EState_VSA8</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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54 <option value="EState_VSA9">EState_VSA9</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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55 <option value="ExactMolWt">ExactMolWt</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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56 <option value="FormalCharge">FormalCharge</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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57 <option value="FpDensityMorgan1">FpDensityMorgan1</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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58 <option value="FpDensityMorgan2">FpDensityMorgan2</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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59 <option value="FpDensityMorgan3">FpDensityMorgan3</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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60 <option value="FractionCSP3">FractionCSP3</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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61 <option value="HallKierAlpha">HallKierAlpha</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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62 <option value="HeavyAtomCount">HeavyAtomCount</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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63 <option value="HeavyAtomMolWt">HeavyAtomMolWt</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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64 <option value="Ipc">Ipc</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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65 <option value="Kappa1">Kappa1</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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66 <option value="Kappa2">Kappa2</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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67 <option value="Kappa3">Kappa3</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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68 <option value="LabuteASA">LabuteASA</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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69 <option value="MaxAbsEStateIndex">MaxAbsEStateIndex</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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70 <option value="MaxAbsPartialCharge">MaxAbsPartialCharge</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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71 <option value="MaxEStateIndex">MaxEStateIndex</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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72 <option value="MaxPartialCharge">MaxPartialCharge</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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73 <option value="MinAbsEStateIndex">MinAbsEStateIndex</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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74 <option value="MinAbsPartialCharge">MinAbsPartialCharge</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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75 <option value="MinEStateIndex">MinEStateIndex</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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76 <option value="MinPartialCharge">MinPartialCharge</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
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77 <option value="MolLogP">MolLogP</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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78 <option value="MolMR">MolMR</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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79 <option value="MolWt">MolWt</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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diff changeset
80 <option value="NHOHCount">NHOHCount</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
81 <option value="NOCount">NOCount</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
82 <option value="NumAliphaticCarbocycles">NumAliphaticCarbocycles</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
83 <option value="NumAliphaticHeterocycles">NumAliphaticHeterocycles</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
84 <option value="NumAliphaticRings">NumAliphaticRings</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
85 <option value="NumAromaticCarbocycles">NumAromaticCarbocycles</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
86 <option value="NumAromaticHeterocycles">NumAromaticHeterocycles</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
87 <option value="NumAromaticRings">NumAromaticRings</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
88 <option value="NumHAcceptors">NumHAcceptors</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
89 <option value="NumHDonors">NumHDonors</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
90 <option value="NumHeteroatoms">NumHeteroatoms</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
91 <option value="NumRadicalElectrons">NumRadicalElectrons</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
92 <option value="NumRotatableBonds">NumRotatableBonds</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
93 <option value="NumSaturatedCarbocycles">NumSaturatedCarbocycles</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
94 <option value="NumSaturatedHeterocycles">NumSaturatedHeterocycles</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
95 <option value="NumSaturatedRings">NumSaturatedRings</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
96 <option value="NumValenceElectrons">NumValenceElectrons</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
97 <option value="PEOE_VSA1">PEOE_VSA1</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
98 <option value="PEOE_VSA10">PEOE_VSA10</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
99 <option value="PEOE_VSA11">PEOE_VSA11</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
100 <option value="PEOE_VSA12">PEOE_VSA12</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
101 <option value="PEOE_VSA13">PEOE_VSA13</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
102 <option value="PEOE_VSA14">PEOE_VSA14</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
103 <option value="PEOE_VSA2">PEOE_VSA2</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
104 <option value="PEOE_VSA3">PEOE_VSA3</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
105 <option value="PEOE_VSA4">PEOE_VSA4</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
106 <option value="PEOE_VSA5">PEOE_VSA5</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
107 <option value="PEOE_VSA6">PEOE_VSA6</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
108 <option value="PEOE_VSA7">PEOE_VSA7</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
109 <option value="PEOE_VSA8">PEOE_VSA8</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
110 <option value="PEOE_VSA9">PEOE_VSA9</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
111 <option value="RingCount">RingCount</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
112 <option value="SMR_VSA1">SMR_VSA1</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
113 <option value="SMR_VSA10">SMR_VSA10</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
114 <option value="SMR_VSA2">SMR_VSA2</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
115 <option value="SMR_VSA3">SMR_VSA3</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
116 <option value="SMR_VSA4">SMR_VSA4</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
117 <option value="SMR_VSA5">SMR_VSA5</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
118 <option value="SMR_VSA6">SMR_VSA6</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
119 <option value="SMR_VSA7">SMR_VSA7</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
120 <option value="SMR_VSA8">SMR_VSA8</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
121 <option value="SMR_VSA9">SMR_VSA9</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
122 <option value="SSSR">SSSR</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
123 <option value="SlogP_VSA1">SlogP_VSA1</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
124 <option value="SlogP_VSA10">SlogP_VSA10</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
125 <option value="SlogP_VSA11">SlogP_VSA11</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
126 <option value="SlogP_VSA12">SlogP_VSA12</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
127 <option value="SlogP_VSA2">SlogP_VSA2</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
128 <option value="SlogP_VSA3">SlogP_VSA3</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
129 <option value="SlogP_VSA4">SlogP_VSA4</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
130 <option value="SlogP_VSA5">SlogP_VSA5</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
131 <option value="SlogP_VSA6">SlogP_VSA6</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
132 <option value="SlogP_VSA7">SlogP_VSA7</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
133 <option value="SlogP_VSA8">SlogP_VSA8</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
134 <option value="SlogP_VSA9">SlogP_VSA9</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
135 <option value="TPSA">TPSA</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
136 <option value="VSA_EState1">VSA_EState1</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
137 <option value="VSA_EState10">VSA_EState10</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
138 <option value="VSA_EState2">VSA_EState2</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
139 <option value="VSA_EState3">VSA_EState3</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
140 <option value="VSA_EState4">VSA_EState4</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
141 <option value="VSA_EState5">VSA_EState5</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
142 <option value="VSA_EState6">VSA_EState6</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
143 <option value="VSA_EState7">VSA_EState7</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
144 <option value="VSA_EState8">VSA_EState8</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
145 <option value="VSA_EState9">VSA_EState9</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
146 <option value="fr_Al_COO">fr_Al_COO</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
147 <option value="fr_Al_OH">fr_Al_OH</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
148 <option value="fr_Al_OH_noTert">fr_Al_OH_noTert</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
149 <option value="fr_ArN">fr_ArN</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
150 <option value="fr_Ar_COO">fr_Ar_COO</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
151 <option value="fr_Ar_N">fr_Ar_N</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
152 <option value="fr_Ar_NH">fr_Ar_NH</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
153 <option value="fr_Ar_OH">fr_Ar_OH</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
154 <option value="fr_COO">fr_COO</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
155 <option value="fr_COO2">fr_COO2</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
156 <option value="fr_C_O">fr_C_O</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
157 <option value="fr_C_O_noCOO">fr_C_O_noCOO</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
158 <option value="fr_C_S">fr_C_S</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
159 <option value="fr_HOCCN">fr_HOCCN</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
160 <option value="fr_Imine">fr_Imine</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
161 <option value="fr_NH0">fr_NH0</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
162 <option value="fr_NH1">fr_NH1</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
163 <option value="fr_NH2">fr_NH2</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
164 <option value="fr_N_O">fr_N_O</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
165 <option value="fr_Ndealkylation1">fr_Ndealkylation1</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
166 <option value="fr_Ndealkylation2">fr_Ndealkylation2</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
167 <option value="fr_Nhpyrrole">fr_Nhpyrrole</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
168 <option value="fr_SH">fr_SH</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
169 <option value="fr_aldehyde">fr_aldehyde</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
170 <option value="fr_alkyl_carbamate">fr_alkyl_carbamate</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
171 <option value="fr_alkyl_halide">fr_alkyl_halide</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
172 <option value="fr_allylic_oxid">fr_allylic_oxid</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
173 <option value="fr_amide">fr_amide</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
174 <option value="fr_amidine">fr_amidine</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
175 <option value="fr_aniline">fr_aniline</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
176 <option value="fr_aryl_methyl">fr_aryl_methyl</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
177 <option value="fr_azide">fr_azide</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
178 <option value="fr_azo">fr_azo</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
179 <option value="fr_barbitur">fr_barbitur</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
180 <option value="fr_benzene">fr_benzene</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
181 <option value="fr_benzodiazepine">fr_benzodiazepine</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
182 <option value="fr_bicyclic">fr_bicyclic</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
183 <option value="fr_diazo">fr_diazo</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
184 <option value="fr_dihydropyridine">fr_dihydropyridine</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
185 <option value="fr_epoxide">fr_epoxide</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
186 <option value="fr_ester">fr_ester</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
187 <option value="fr_ether">fr_ether</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
188 <option value="fr_furan">fr_furan</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
189 <option value="fr_guanido">fr_guanido</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
190 <option value="fr_halogen">fr_halogen</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
191 <option value="fr_hdrzine">fr_hdrzine</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
192 <option value="fr_hdrzone">fr_hdrzone</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
193 <option value="fr_imidazole">fr_imidazole</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
194 <option value="fr_imide">fr_imide</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
195 <option value="fr_isocyan">fr_isocyan</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
196 <option value="fr_isothiocyan">fr_isothiocyan</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
197 <option value="fr_ketone">fr_ketone</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
198 <option value="fr_ketone_Topliss">fr_ketone_Topliss</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
199 <option value="fr_lactam">fr_lactam</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
200 <option value="fr_lactone">fr_lactone</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
201 <option value="fr_methoxy">fr_methoxy</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
202 <option value="fr_morpholine">fr_morpholine</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
203 <option value="fr_nitrile">fr_nitrile</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
204 <option value="fr_nitro">fr_nitro</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
205 <option value="fr_nitro_arom">fr_nitro_arom</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
206 <option value="fr_nitro_arom_nonortho">fr_nitro_arom_nonortho</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
207 <option value="fr_nitroso">fr_nitroso</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
208 <option value="fr_oxazole">fr_oxazole</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
209 <option value="fr_oxime">fr_oxime</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
210 <option value="fr_para_hydroxylation">fr_para_hydroxylation</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
211 <option value="fr_phenol">fr_phenol</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
212 <option value="fr_phenol_noOrthoHbond">fr_phenol_noOrthoHbond</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
213 <option value="fr_phos_acid">fr_phos_acid</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
214 <option value="fr_phos_ester">fr_phos_ester</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
215 <option value="fr_piperdine">fr_piperdine</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
216 <option value="fr_piperzine">fr_piperzine</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
217 <option value="fr_priamide">fr_priamide</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
218 <option value="fr_prisulfonamd">fr_prisulfonamd</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
219 <option value="fr_pyridine">fr_pyridine</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
220 <option value="fr_quatN">fr_quatN</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
221 <option value="fr_sulfide">fr_sulfide</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
222 <option value="fr_sulfonamd">fr_sulfonamd</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
223 <option value="fr_sulfone">fr_sulfone</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
224 <option value="fr_term_acetylene">fr_term_acetylene</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
225 <option value="fr_tetrazole">fr_tetrazole</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
226 <option value="fr_thiazole">fr_thiazole</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
227 <option value="fr_thiocyan">fr_thiocyan</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
228 <option value="fr_thiophene">fr_thiophene</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
229 <option value="fr_unbrch_alkane">fr_unbrch_alkane</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
230 <option value="fr_urea">fr_urea</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
231 <option value="qed">qed</option>
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents: 7
diff changeset
232 </param>
0
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
diff changeset
233 </inputs>
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
diff changeset
234 <outputs>
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
diff changeset
235 <data format="tabular" name="outfile" />
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
diff changeset
236 </outputs>
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
diff changeset
237 <tests>
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
diff changeset
238 <test>
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
bgruening
parents:
diff changeset
239 <param name="infile" ftype='sdf' value="CID_3037.sdf" />
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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240 <param name="header" value="True" />
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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241 <output name="outfile" ftype='tabular' file="rdkit_descriptors_result1.tab" />
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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242 </test>
8
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243 <test>
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244 <param name="infile" ftype='sdf' value="CID_3037.sdf" />
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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245 <param name="header" value="True" />
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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246 <param name="select_multiple" value="qed,FormalCharge,MolWt" />
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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247 <output name="outfile" ftype='tabular' file="rdkit_descriptors_subset.tab" />
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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248 </test>
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249 <test>
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250 <param name="infile" ftype='pdb' value="mol.pdb" />
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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251 <param name="header" value="False" />
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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252 <param name="select_multiple" value="FormalCharge" />
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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253 <output name="outfile" ftype='tabular' file="mol_pdb_charges.tab" />
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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254 </test>
0
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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255 </tests>
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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256 <help>
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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257 <![CDATA[
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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258
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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259 .. class:: infomark
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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260
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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261 **What this tool does**
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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262
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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263 | RDKit is an open source toolkit for cheminformatics and machine learning.
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264 | This tool calculates various molecular descriptors for the input data. The table below shows a brief overview of the descriptors (or families of related descriptors) which are calculated.
0
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265 |
8
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266 | - Gasteiger/Marsili Partial Charges
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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267 | - BalabanJ
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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268 | - BertzCT
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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269 | - Ipc
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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270 | - HallKierAlpha
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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271 | - Kappa1 - Kappa3
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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272 | - Chi0, Chi1
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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273 | - Chi0n - Chi4n
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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274 | - Chi0v - Chi4v
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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275 | - FormalCharge
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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276 | - MolLogP
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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277 | - MolMR
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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278 | - MolWt
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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279 | - HeavyAtomCount
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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280 | - HeavyAtomMolWt
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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281 | - NHOHCount
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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282 | - NOCount
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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283 | - NumHAcceptors
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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284 | - NumHDonors
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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285 | - NumHeteroatoms
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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286 | - NumRotatableBonds
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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287 | - NumValenceElectrons
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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288 | - RingCount
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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289 | - SSSR
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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290 | - TPSA
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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291 | - LabuteASA
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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292 | - PEOE_VSA1 - PEOE_VSA14
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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293 | - SMR_VSA1 - SMR_VSA10
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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294 | - SlogP_VSA1 - SlogP_VSA12
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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295 | - EState_VSA1 - EState_VSA11
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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296 | - VSA_EState1 - VSA_EState10
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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297 | - Topliss fragments
0
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298 |
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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299 | A full list of the descriptors can be obtained here_.
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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300
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301 .. _here: https://rdkit.readthedocs.org/en/latest/GettingStartedInPython.html#list-of-available-descriptors
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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302
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303 -----
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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304
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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305 .. class:: warningmark
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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306
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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307 **Hint**
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308
8
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309 Use the **cut columns from a table** tool to select just the desired descriptors. Alternatively, if you just want to calculate a subset of the descriptors, there is an option available to do so.
0
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310
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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311 -----
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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312
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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313 .. class:: infomark
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314
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315 **Input**
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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316
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317 | - `SDF Format`_
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318 | - `SMILES Format`_
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319 | - `Corina MOL2`_
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a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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320 | - PDB
a1c53f0533b0 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
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321 | - InChi
0
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322
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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323 .. _SDF Format: http://en.wikipedia.org/wiki/Chemical_table_file
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324 .. _SMILES Format: http://en.wikipedia.org/wiki/Simplified_molecular_input_line_entry_specification
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325 .. _Corina MOL2: http://www.molecular-networks.com/products/corina
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326
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327 -----
749cc765636b planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit ed9b6859de648aa5f7cde483732f5df20aaff90e
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328
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329 .. class:: infomark
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330
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331 **Output**
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332
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333 Tabular file, where each descriptor (value) is shown in a separate column.
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334
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335
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336 ]]>
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337 </help>
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338 <citations>
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339 <citation type="bibtex">
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340 @article{rdkit,
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341 author = {Greg Landrum and others},
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342 title = {RDKit: Open-source cheminformatics},
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343 url ={http://www.rdkit.org}
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344 }</citation>
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345 </citations>
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346 </tool>