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
