Dear fellow RDKitters, has someone by any chance tried to implement in RDKit the scaffold distance algorithm by Jürgen Bajorath et al. (and would be willing to share some code)?
Li, R.; Stumpfe, D.; Vogt, M.; Geppert, H.; Bajorath, J. Development of a Method to Consistently Quantify the Structural Distance Between Scaffolds and to Assess Scaffold Hopping Potential J. Chem. Inf. Model. 2011, 51, 2507 DOI: 10.1021/ci2003945 Best regards, Axel ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
