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1 <tool id="ctb_rdkit_describtors" name="Descriptors" version="0.1">
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2 <description>calculated with RDKit</description>
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3 <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism>
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4 <requirements>
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5 <requirement type="package" version="2012_12_1">rdkit</requirement>
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6 </requirements>
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7 <command interpreter="python">rdkit_descriptors.py -i "${infile}" --iformat "${infile.ext}" -o "${outfile}" $header 2>&1</command>
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8 <inputs>
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9 <param format="smi,sdf" name="infile" type="data" label="Molecule data in SD- or SMILES-format" help="Dataset missing? See TIP below"/>
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10 <param name="header" type="boolean" label="Include the descriptor name as header" truevalue="--header" falsevalue="" checked="false" />
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11 </inputs>
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12 <outputs>
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13 <data format="tabular" name="outfile" />
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14 </outputs>
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15 <tests>
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16 </tests>
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17 <help>
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18
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19 .. class:: infomark
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20
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21 **TIP:** If your data is not in SD- or SMILES format, use the pencil icon on your dataset to convert your data
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22
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23 -----
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24
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25 **Example**
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26
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27 - Input file::
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28
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29 - SD-Format (http://en.wikipedia.org/wiki/Chemical_table_file)
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30 - SMILES Format (http://en.wikipedia.org/wiki/Simplified_molecular_input_line_entry_specification)
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31
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32 - Result::
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33
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34
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35 http://code.google.com/p/rdkit/wiki/DescriptorsInTheRDKit
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36 http://rdkit.org/Python_Docs/rdkit.Chem.Descriptors-module.html
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37
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38
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39 -----
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40
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41
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42 **Cite**
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43
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44 Greg Landrum
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45 [1] RDKit: Open-source cheminformatics; http://www.rdkit.org
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46
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47
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48 </help>
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49 </tool>
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