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1 <tool id="ctb_remove_protonation_state" name="Remove protonation state">
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2 <description>of every atom</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 <command interpreter='python'>
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5 remove_protonation_state.py
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6 -i $infile
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7 -o $outfile
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8 --iformat "${infile.ext}"
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9 2>&1
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10 </command>
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11 <inputs>
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12 <param name="infile" type="data" format="sdf,smi,mol,inchi" label="Molecule file" help="Dataset missing? See TIP below"/>
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13 </inputs>
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14 <outputs>
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15 <data format="smi" name="outfile"/>
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16 </outputs>
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17 <tests>
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18 <test>
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19 </test>
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20 </tests>
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21 <help>
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22
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23
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24 **What it does**
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25 Remove protonation state of every atom.
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26
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27 -----
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28
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29 </help>
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30 </tool>
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