Dear fellow RDKitters, I use ReplaceCore and GetMolFrags to create a 2D SAR table:
tmp = Chem.ReplaceCore(mol, core_mol, labelByIndex=True) frag_mols = list(Chem.GetMolFrags(tmp, asMols=True))Is it also possible to do the reverse? Create a new molecule from the core and two fragments? I would like to fill the gaps in the SAR table and calculate some properties for these molecules.
Kind regards, Axel
------------------------------------------------------------------------------ Don't Limit Your Business. Reach for the Cloud. GigeNET's Cloud Solutions provide you with the tools and support that you need to offload your IT needs and focus on growing your business. Configured For All Businesses. Start Your Cloud Today. https://www.gigenetcloud.com/
_______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
