That likely won't work, because in general the SMILES doesn't include hydrogens.
If you want to follow double-bonds, I recommend converting to a file format
with bonding information, e.g., SDF.
Best regards,
-Geoff
> this is a question regarding the conversion of SMILES to xyz. I have to
> identify atoms in the generated xyz file, which are involved in double bonds
> with fixed stereochemistry according to the SMILES. A fast solution would be
> just to count atoms until ‘/’ or ‘\’ is found in the SMILES. But this is only
> possible, if it is ensured that in every case the order of atoms within the
> xyz file is identical to the one in the SMILE string. Is this the case?
> Thanks a lot for your help!
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
