Mercurial > repos > bgruening > chembl

comparison chembl.xml @ 1:6f8458d1cf46 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"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 8b6ba267714b
comparison
equal deleted inserted replaced
0:915e9be38994 1:6f8458d1cf46
55 <test> 55 <test>
56 <param name="format" value="-f"/> 56 <param name="format" value="-f"/>
57 <param name="smiles" value="in1.smi"/> 57 <param name="smiles" value="in1.smi"/>
58 <param name='type' value='-t' /> 58 <param name='type' value='-t' />
59 <param name='tanimoto' value='70' /> 59 <param name='tanimoto' value='70' />
60 <output name="outfile" ftype="smi" file='out1.smi'/> 60 <output name="outfile" ftype="smi" file='out1.smi' compare="sim_size"/>
61 </test> 61 </test>
62 <test> 62 <test>
63 <param name="format" value="-f"/> 63 <param name="format" value="-f"/>
64 <param name="smiles" value="in1.smi"/> 64 <param name="smiles" value="in1.smi"/>
65 <param name='type' value='-t' /> 65 <param name='type' value='-t' />
66 <param name='tanimoto' value='70' /> 66 <param name='tanimoto' value='70' />
67 <param name='drugs' value='true'/> 67 <param name='drugs' value='true'/>
68 <output name="outfile" ftype="smi" file='out2.smi'/> 68 <output name="outfile" ftype="smi" file='out2.smi' compare="sim_size"/>
69 </test> 69 </test>
70 <test> 70 <test>
71 <param name="format" value="-f"/> 71 <param name="format" value="-f"/>
72 <param name="smiles" value="in1.smi"/> 72 <param name="smiles" value="in1.smi"/>
73 <param name='type' value='-s' /> 73 <param name='type' value='-s' />
74 <output name="outfile" ftype="smi" file='out3.smi'/> 74 <output name="outfile" ftype="smi" file='out3.smi' compare="sim_size"/>
75 </test> 75 </test>
76 <test> 76 <test>
77 <param name="format" value="-i"/> 77 <param name="format" value="-i"/>
78 <param name="smiles" value="C1CCCCC1"/> 78 <param name="smiles" value="C1CCCCC1"/>
79 <param name='type' value='-t' /> 79 <param name='type' value='-t' />
80 <param name='tanimoto' value='70' /> 80 <param name='tanimoto' value='70' />
81 <output name="outfile" ftype="smi" file='out4.smi'/> 81 <output name="outfile" ftype="smi" file='out4.smi' compare="sim_size"/>
82 </test> 82 </test>
83 </tests> 83 </tests>
84 <help><![CDATA[ 84 <help><![CDATA[
85 85
86 Search the ChEMBL database for compounds which resemble a SMILES string. Two 86 Search the ChEMBL database for compounds which resemble a SMILES string. Two