Yes Mikołaj, thank you very much for your very helpful advice of reading the code. Excellent pointers!
Cheers, Michał On Tue, Jan 28, 2014 at 3:20 PM, Mikolaj Kowalik <[email protected]> wrote: > On Tue, 28 Jan 2014 12:22:34 +0000 > Michał Nowotka <[email protected]> wrote: > >> According to the documentation >> (http://www.rdkit.org/Python_Docs/rdkit.Chem.rdmolops-module.html#Cleanup): >> >> "cleans up certain common bad functionalities in the molecule" >> >> What are those 'certain common bad functionalities' that are being cleaned >> up? > > Until Greg comes up with a more apt answer, I think you can find some > pointers by looking through comments of in $RDBASE/Code/GraphMol/MolOps.cpp. > > Functions cleanUp() and nitrogenCleanUp() are defined at the beginning of the > source file. > > Best, > > -- > Mikołaj Kowalik > > ------------------------------------------------------------------------------ > WatchGuard Dimension instantly turns raw network data into actionable > security intelligence. It gives you real-time visual feedback on key > security issues and trends. Skip the complicated setup - simply import > a virtual appliance and go from zero to informed in seconds. > http://pubads.g.doubleclick.net/gampad/clk?id=123612991&iu=/4140/ostg.clktrk > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ WatchGuard Dimension instantly turns raw network data into actionable security intelligence. It gives you real-time visual feedback on key security issues and trends. Skip the complicated setup - simply import a virtual appliance and go from zero to informed in seconds. http://pubads.g.doubleclick.net/gampad/clk?id=123612991&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
