Hi, Does Openbabel have the capability to map the atoms in a reaction SMILES string? If not, do you know of any other programs that could do this , preferably on the command line.
example: CC(Cl)=O.CO>>COC(C)=O becomes [CH3:1][C:2]([Cl:3])=[O:4].[CH3:5][OH:6]>>[CH3:5][O:6][C:2]([CH3:1])=[O:4] More useful would be the ability to map explicit hydrogens too. Many thanks, Rudesh -- View this message in context: http://forums.openbabel.org/Atom-mapping-for-Reaction-SMILES-tp4657517.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ HPCC Systems Open Source Big Data Platform from LexisNexis Risk Solutions Find What Matters Most in Your Big Data with HPCC Systems Open Source. Fast. Scalable. Simple. Ideal for Dirty Data. Leverages Graph Analysis for Fast Processing & Easy Data Exploration http://p.sf.net/sfu/hpccsystems _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
