On 28/08/2012 16:58, Jaehong Shin wrote: > hello All, > > I am using openbael and have a quick question about the reference of > fingerprint implemented in openbabel. > I am just wondering if I can get the reference for the fingerprints FP2 > and FP3. Actually, I would like to have the description for each > fingerprint e.g. atom type or path or fragment for SAR analysis.
There is OpenBabel documentation at http://openbabel.org/docs/2.3.1 which might help. FP4 uses the set of SMARTS in data/SMARTS_InteLigand.txt. Similarly FP3 uses the SMARTS patterns in data/patterns.txt, but I would not recommend using it because it is too incomplete. The structural feature producing each bit can be seen using fingerprint format (obtain the documentation by obabel -L ftp ). There is a blog post showing how to visualize the FP2 fragments at http://baoilleach.blogspot.co.uk/2012/01/visualising-fragments-in-path-based.html. Chris > > Thank you in advance > -- > JaeHong Shin > > > ------------------------------------------------------------------------------ > Live Security Virtual Conference > Exclusive live event will cover all the ways today's security and > threat landscape has changed and how IT managers can respond. Discussions > will include endpoint security, mobile security and the latest in malware > threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ > > > > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
