On 29/05/2014 13:53, ANKIT RUNGTA wrote: > Hi, > > I am trying to evaluate whether this software can help me compare two > chemical structures and find out whether they are same or similar. > > Any kind of support will be helpful.
Using the command line, the easiest way to compare molecules is obabel mols.xxx -ok which uses InChI to compare the first molecule read with each of the others. There can be multiple files of any format, e.g. obabel molec1.mol2 molec2.sdf -ok or there can be direct input of SMILES, e.g. obabel -:"n1ccccc1[C@H](Br)(Cl)" -:"n1ccccc1[C@@H](Br)(Cl)" -:"N1=CC=CC=C1[C@H](Br)(Cl)" -ok which outputs: InChI=1S/C6H5BrClN/c7-6(8)5-3-1-2-4-9-5/h1-4,6H/t6-/m1/s1 InChI=1S/C6H5BrClN/c7-6(8)5-3-1-2-4-9-5/h1-4,6H/t6-/m0/s1 Molecules #1 and #2 have different sp3 stereochemistry InChI=1S/C6H5BrClN/c7-6(8)5-3-1-2-4-9-5/h1-4,6H/t6-/m1/s1 Molecules #1 and #3 are identical 3 molecules converted For larger data sets the --unique option might help, see: obabel -L unique Chris ------------------------------------------------------------------------------ Learn Graph Databases - Download FREE O'Reilly Book "Graph Databases" is the definitive new guide to graph databases and their applications. Written by three acclaimed leaders in the field, this first edition is now available. Download your free book today! http://p.sf.net/sfu/NeoTech _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
