[Open Babel] Official reference of SMILES

2019-11-05 Thread Peng Yu
Hi, I am wondering where is the official reference of SMILES. Is this one? Thanks. https://www.daylight.com/dayhtml/doc/theory/theory.smiles.html -- Regards, Peng ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lis

[Open Babel] How to compute the Tanimoto coefficient calculation between two structures?

2019-11-05 Thread Peng Yu
Hi, Relating protein pharmacology by ligand chemistry https://www.ncbi.nlm.nih.gov/pubmed/17287757 I see the above papers Tanimoto coefficient. I am not sure how to use open-babel python code to compute the similarity between two SMILES strings. Could anybody show me how to do it? Thanks. https: