RdKit idioms: Difference between revisions
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(Created page with "here we collect together bits of code that you can use in rdkit to get the work done. Category:Idioms") |
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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) | |||
[[Category:Idioms]] | [[Category:Idioms]] | ||
Revision as of 20:22, 4 November 2014
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)