Mercurial > repos > bgruening > chemfp
comparison mol2fps.xml @ 11:92c7cdc243e8 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit 70d32dc05d264ffbe03b0c62e54acd5e904c9b7e-dirty"
| author | bgruening |
|---|---|
| date | Wed, 24 Jun 2020 13:12:05 -0400 |
| parents | 0d88631bb7de |
| children | 3b14765c22ee |
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| 10:73de2fe4bf92 | 11:92c7cdc243e8 |
|---|---|
| 1 <tool id="ctb_chemfp_mol2fps" name="Molecule to fingerprint" version="1.5"> | 1 <tool id="ctb_chemfp_mol2fps" name="Molecule to fingerprint" version="1.6"> |
| 2 <description>conversion to several different fingerprint formats</description> | 2 <description>conversion to several different fingerprint formats</description> |
| 3 <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" merge_outputs="outfile"></parallelism--> | 3 <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" merge_outputs="outfile"></parallelism--> |
| 4 <requirements> | 4 <requirements> |
| 5 <requirement type="package" version="1.5">chemfp</requirement> | 5 <requirement type="package" version="1.6">chemfp</requirement> |
| 6 <requirement type="package" version="2018.09.3">rdkit</requirement> | |
| 7 <requirement type="package" version="2.4.1">openbabel</requirement> | |
| 8 </requirements> | 6 </requirements> |
| 9 <command> | 7 <command> |
| 10 <![CDATA[ | 8 <![CDATA[ |
| 11 | 9 |
| 12 #if $fp_opts.fp_opts_selector in ['--FP2', '--FP3', '--FP4', '--MACCS']: | 10 #if $fp_opts.fp_opts_selector in ['--FP2', '--FP3', '--FP4', '--MACCS']: |