RdKit idioms

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Revision as of 20:22, 4 November 2014 by Frodo (talk | contribs)
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here we collect together bits of code that you can use in rdkit to get the work done.


from rdkit.Chem import MolFromSmiles, RDKFingerprint
from rdkit.DataStructs import TanimotoSimilarity
 m1 = MolFromSmiles('c1ccccc1')
m2 = MolFromSmiles('c1ccccc1CCCC')
 fp1 = RDKFingerprint(m1)
 fp2 = RDKFingerprint(m2)
print TanimotoSimilarity(fp1, fp2)