Hi Greg,
Yes I understand now, thanks very much for the explanation! Susan ________________________________ From: Greg Landrum <greg.land...@gmail.com> Sent: 20 February 2019 10:37:23 To: Susan Leung Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] Feature map score over 1 Hi Susan, Feature maps have different possible scoring modes: https://github.com/rdkit/rdkit/blob/master/rdkit/Chem/FeatMaps/FeatMaps.py#L15 The default mode - All - scores each point in the probe set against every point in the feature map, so the maximum possible score is not capped at 1.0 If you switch the scoring mode to Closest or Best, you'll end up with a max average score (what is being calculated in that notebook) of 1.0[1] -greg [1] The max value of 1.0 is only because in this case all feature weights are 1.0. On Wed, Feb 20, 2019 at 10:51 AM Susan Leung <susan.le...@st-hildas.ox.ac.uk<mailto:susan.le...@st-hildas.ox.ac.uk>> wrote: Dear all, I am using RDKit's FeatMap functionality and I am following the code from the blogpost, http://rdkit.blogspot.com/2017/11/using-feature-maps.html Using Feature Maps<http://rdkit.blogspot.com/2017/11/using-feature-maps.html> rdkit.blogspot.com<http://rdkit.blogspot.com> This post provides a short demonstration of how to use the RDKit's feature map implementation to score aligned 3D conformations against... I was wondering why the output from fms[0].ScoreFeats(featLists[0])/fms[0].GetNumFeatures() (In [19]) is giving a value of 1.0047133039823972 and not 1? Is this a rounding issue? Thanks, Susan _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net<mailto:Rdkit-discuss@lists.sourceforge.net> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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