Hi, I'm interested in converting a SMILES string into a 3D structure using another similar molecule as a scaffold. The molecule to be converted may be a substructure of the scaffold molecule with a few modifications (e.g. amines changed to imines), or be protonated at an alternative site (e.g. 4-amino-pyridine). Is this currently possible with OpenBabel? I couldn't quite find what I was looking for on the wiki...
Thanks, Adam ------------------------------------------------------------------------------ Better than sec? Nothing is better than sec when it comes to monitoring Big Data applications. Try Boundary one-second resolution app monitoring today. Free. http://p.sf.net/sfu/Boundary-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
