Mercurial > repos > bgruening > chembl
changeset 1:6f8458d1cf46 draft
"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 594b8bcfa2730fb21de1efa83f89e0380fdcaa0f"
| author | bgruening |
|---|---|
| date | Mon, 12 Aug 2019 12:57:32 -0400 |
| parents | 915e9be38994 |
| children | f56492688f43 |
| files | chembl.py chembl.xml |
| diffstat | 2 files changed, 6 insertions(+), 4 deletions(-) [+] |
line wrap: on
line diff
--- a/chembl.py Mon Aug 05 05:21:58 2019 -0400 +++ b/chembl.py Mon Aug 12 12:57:32 2019 -0400 @@ -1,3 +1,5 @@ +from chembl_webresource_client.settings import Settings +Settings.Instance().CACHING = False from chembl_webresource_client.new_client import new_client import argparse
--- a/chembl.xml Mon Aug 05 05:21:58 2019 -0400 +++ b/chembl.xml Mon Aug 12 12:57:32 2019 -0400 @@ -57,7 +57,7 @@ <param name="smiles" value="in1.smi"/> <param name='type' value='-t' /> <param name='tanimoto' value='70' /> - <output name="outfile" ftype="smi" file='out1.smi'/> + <output name="outfile" ftype="smi" file='out1.smi' compare="sim_size"/> </test> <test> <param name="format" value="-f"/> @@ -65,20 +65,20 @@ <param name='type' value='-t' /> <param name='tanimoto' value='70' /> <param name='drugs' value='true'/> - <output name="outfile" ftype="smi" file='out2.smi'/> + <output name="outfile" ftype="smi" file='out2.smi' compare="sim_size"/> </test> <test> <param name="format" value="-f"/> <param name="smiles" value="in1.smi"/> <param name='type' value='-s' /> - <output name="outfile" ftype="smi" file='out3.smi'/> + <output name="outfile" ftype="smi" file='out3.smi' compare="sim_size"/> </test> <test> <param name="format" value="-i"/> <param name="smiles" value="C1CCCCC1"/> <param name='type' value='-t' /> <param name='tanimoto' value='70' /> - <output name="outfile" ftype="smi" file='out4.smi'/> + <output name="outfile" ftype="smi" file='out4.smi' compare="sim_size"/> </test> </tests> <help><![CDATA[