Hi Pascal, > 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.
I think I begin to understand what you're saying. Well, if there's two ligand with the same interaction or same Tanimoto score we can use the docking score to sort them. It's more practical I think. Cheers, Radif -- View this message in context: http://forums.openbabel.org/PyPLIF-Another-Open-Babel-related-project-tp4530931p4533524.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
