Hi, > I would be *very* useful if the people interested in this > functionality could set up (e.g. in the wiki) a set if molecules with > the expected murcko hits for those molecules...
Sure :) One question about stereochemistry (R/S and E/Z). It should not be taken in account, according to the reference publication, isn't it? c1ccc(cc1)[...@h]2c[c@H]2C(=O)Nc3cnn(c3)Cc4ccc(cc4)F ZINC00028434 O=C(Nc1cnn(Cc2ccccc2)c1)[C@@H]1C[C@@H]1c1ccccc1 ZINC00028434_murcko_het_DB C(Nc1cnn(Cc2ccccc2)c1)[C@@H]1C[C@@H]1c1ccccc1 ZINC00028434_murcko_noHet_noDB c1cc(ccc1C(=O)/C=C\2/NCCS2)Cl ZINC00068878 O=C(\C=C1\NCCS1)c1ccccc1 ZINC00068878_murcko_het_DB C(\C=C1\NCCS1)c1ccccc1 ZINC00068878_murcko_noHet_noDB Apart from stereochemistry I think I should delete from the Murcko framework I just sketched, I have 37 exemple molecules, randomly choosen from my ZINC subset, which raise around 100 frameworks with the code I sended yesterday. Should I put the smiles here first, so you can check them too, or directly on the CDK wiki? By the way, I think another option could be useful: being able to retain exocyclic double bond, but not double bond attached to the linker (currently, both are retained or suppressed - if I'm not wrong). Regards, Pascal ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
