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Imports: sys, Chem, DataStructs
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>>> q = Chem.MolFromSmiles('COc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)c(OC)c2ccccc12') >>> list(generate_fraggle_fragmentation(q)) ['[*]C(=O)NC1CCN(Cc2cc(OC)c3ccccc3c2OC)CC1', '[*]C(=O)c1cncc(C)c1.[*]C1CCN(Cc2cc(OC)c3ccccc3c2OC)CC1', '[*]C(=O)c1cncc(C)c1.[*]Cc1cc(OC)c2ccccc2c1OC', '[*]C(=O)c1cncc(C)c1.[*]c1cc(OC)c2ccccc2c1OC', '[*]C1CCN(Cc2cc(OC)c3ccccc3c2OC)CC1', '[*]C1CCN(Cc2cc(OC)c3ccccc3c2OC)CC1.[*]c1cncc(C)c1', '[*]Cc1cc(OC)c2ccccc2c1OC.[*]NC(=O)c1cncc(C)c1', '[*]Cc1cc(OC)c2ccccc2c1OC.[*]c1cncc(C)c1', '[*]N1CCC(NC(=O)c2cncc(C)c2)CC1.[*]c1cc(OC)c2ccccc2c1OC', '[*]NC(=O)c1cncc(C)c1.[*]c1cc(OC)c2ccccc2c1OC', '[*]NC1CCN(Cc2cc(OC)c3ccccc3c2OC)CC1', '[*]NC1CCN(Cc2cc(OC)c3ccccc3c2OC)CC1.[*]c1cncc(C)c1', '[*]c1c(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OC)c2ccccc12', '[*]c1c(OC)cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)c(OC)c1[*]', '[*]c1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)c(OC)c2ccccc12', '[*]c1cc(OC)c2ccccc2c1OC.[*]c1cncc(C)c1'] |
return the Fraggle similarity between two molecules >>> q = Chem.MolFromSmiles('COc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)c(OC)c2ccccc12') >>> m = Chem.MolFromSmiles('COc1cc(CN2CCC(NC(=O)c3ccccc3)CC2)c(OC)c2ccccc12') >>> sim,match = GetFraggleSimilarity(q,m) >>> sim 0.980... >>> match '[*]C1CCN(Cc2cc(OC)c3ccccc3c2OC)CC1' >>> m = Chem.MolFromSmiles('COc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)c(OC)c2ccccc12') >>> sim,match = GetFraggleSimilarity(q,m) >>> sim 0.794... >>> match '[*]C1CCN(Cc2cc(OC)c3ccccc3c2OC)CC1' >>> q = Chem.MolFromSmiles('COc1ccccc1') >>> sim,match = GetFraggleSimilarity(q,m) >>> sim 0.347... >>> match '[*]c1ccccc1' |
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Generated by Epydoc 3.0.1 on Thu Feb 1 16:13:01 2018 | http://epydoc.sourceforge.net |