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!
Best wi
in the sdf
format? I am not used to this format.
Best wishes
Volker
Von: Geoffrey Hutchison [mailto:geoff.hutchi...@gmail.com]
Gesendet: Dienstag, 12. September 2017 22:04
An: Volker Settels
Cc: openbabel-disc...@lists.sf.net
Betreff: Re: [Open Babel] Conversion SMILES to XYZ
That likely won&#
