Sorry for the repeated emails/questions. I am a bit confused about the RMS usage in RDKit.
When comparing two different structures you can easily get an RMSD score (as the delta takes the difference between the coordinates from one structure to the other - http://en.wikipedia.org/wiki/Root_mean_square_deviation_(bioinformatics)). But how does the RMS work? As far as I can see it is a value based on one structure only (http://en.wikipedia.org/wiki/Root_mean_square). There must be a numerical relationship between the two. How do these two relate and how are they used in RDKit. Specifically I am interested in pruneRmsThres in http://rdkit.org/Python_Docs/rdkit.Chem.rdDistGeom-module.html#EmbedMultipleConfs many thanks JP ------------------------------------------------------------------------------ Create and publish websites with WebMatrix Use the most popular FREE web apps or write code yourself; WebMatrix provides all the features you need to develop and publish your website. http://p.sf.net/sfu/ms-webmatrix-sf _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
