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------------------------------ Pada Rab, 4 Apr 2012 18:04 ICT Pascal Muller-3 [via Open Babel] menulis: > > >Hello, > >> I've just released http://code.google.com/p/pyplif/ PyPLIF , a Python-based >> Protein-Ligand Interaction Fingerprinting which is using Open Babel library. > >Great - I've been using the Marcou's C++ program. Works fine. >I don't use it so often, but I'll look at your version and try it when >I have some time - I'm not a good programmer, but it's, as you said, >much easier for me with python... > >I personnaly use Surflex or Flexx outpout (actually only site.mol2 + >poses.mol2). > >Were you able to reproduce the results from the Marcou's paper? > >What do you think of an additionnal score for comparing new ligands to >the reference? Let's say the reference has 2 interactions, and that >you have a new ligand with exactly the same 2 interactions and a third >interaction: this ligand would have a lower tanimoto score, but it >would be interesting to know that all reference interactions are still >reproduced. > >And what about giving different weights to different types of >interaction? E.g. 2 reference interactions: one H-bond and one >hydrophobic. One ligand with only the H bond. One other ligand with >only the hydrophobic contact. Same tanimoto coefficient for the 2 >ligands. But in my opinion the ligand with the polar interaction would >be more interesting. Any thought about that? > >Regards, >Pascal > >------------------------------------------------------------------------------ >Better than sec? Nothing is better than sec when it comes to >monitoring Big Data applications. Try Boundary one-second >resolution app monitoring today. Free. >http://p.sf.net/sfu/Boundary-dev2dev >_______________________________________________ >OpenBabel-discuss mailing list >OpenBabel-discuss@lists.sourceforge.net >https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > > >_______________________________________________ >If you reply to this email, your message will be added to the discussion below: >http://forums.openbabel.org/PyPLIF-Another-Open-Babel-related-project-tp4530931p4531517.html > >To unsubscribe from PyPLIF - Another Open Babel related project, visit >http://forums.openbabel.org/template/NamlServlet.jtp?macro=unsubscribe_by_code&node=4530931&code=bV9yYWRpZmFyMDVAeWFob28uY29tfDQ1MzA5MzF8NzQ2OTcxNDQz -- View this message in context: http://forums.openbabel.org/Bls-Re-PyPLIF-Another-Open-Babel-related-project-tp4531961p4531961.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Better than sec? Nothing is better than sec when it comes to monitoring Big Data applications. Try Boundary one-second resolution app monitoring today. Free. http://p.sf.net/sfu/Boundary-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
