> You could probably code something like this using the OBBuilder code, but it > would take some work (i.e, it sounds like you'd need to remove or mutate some > atoms, adjust bond lengths, grow new fragments). > > I assume the idea is to do this in an automated fashion, or I'd suggest doing > it manually using Avogadro. :-) > > If you'd like to code it, I think we can probably point you in the right > directions.
Yes, I'd like to be able to do this in an automated fashion. I'm currently making these changes using Avogadro, but it's rather time-consuming for more than a couple of molecules. I'd be willing to code it, but my C++ skills are a bit rusty so I'd prototype it in Python first. Any pointers or methods already implemented in OpenBabel? Is it possible to compare two SMILES strings, and get a list that maps atoms in functional groups between the two? I could start by placing atoms in the same positions for common groups, and build from there. Adam ------------------------------------------------------------------------------ For Developers, A Lot Can Happen In A Second. Boundary is the first to Know...and Tell You. Monitor Your Applications in Ultra-Fine Resolution. Try it FREE! http://p.sf.net/sfu/Boundary-d2dvs2 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
