Jie Shen wrote: > Dear Noel and all, > > That's great! I wonder know whether we can use PubChem fingerprint in > openbabel or pybel? There are about 1,000 substurcture SMARTS patterns > available. > > ftp://ftp.ncbi.nlm.nih.gov/pubchem/specifications/pubchem_fingerprints.txt
If the PubChem fingerprint was defined by SMARTS patterns it would be easy to add to OpenBabel. But I think it would be necessary to use code in OpenBabel to generate a fingerprint to the specification above. But if you had a SMARTS pattern for each bit... Chris ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
