> Well, the formula is not updated after OBAtom.SetAtomicNum(), that's why I > didn't test further yesterday, but the smiles changes. So it's is okay, I can > perform the structure search. Without forgotting to mutate back the carbon > into the original nitrogen for the next analog search…
You'll want to use BeginModify / EndModify if you want to ensure the formula is updated. We cache the formula as custom data to save time. -Geoff ------------------------------------------------------------------------------ Centralized Desktop Delivery: Dell and VMware Reference Architecture Simplifying enterprise desktop deployment and management using Dell EqualLogic storage and VMware View: A highly scalable, end-to-end client virtualization framework. Read more! http://p.sf.net/sfu/dell-eql-dev2dev _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
