Gesendet: Mittwoch, 07. Mai 2014 um 15:56 Uhr
Von: [email protected]
An: [email protected]
Betreff: how can I test if a molecule already has 2D coordinates?
An: [email protected]
Betreff: how can I test if a molecule already has 2D coordinates?
for a given molecule, how can I test if it already has 2D coordinates?
I would like to calculate these coordinates only for molecules that do not yet have them.
Many thanks in advance.
Kind regards,
Axel
I think I found a way: if I call
mol.GetConformer()
I get a ValueError, if no 2D coordinates are present. This error I can catch.
Kind regards,
Axel
------------------------------------------------------------------------------ Is your legacy SCM system holding you back? Join Perforce May 7 to find out: • 3 signs your SCM is hindering your productivity • Requirements for releasing software faster • Expert tips and advice for migrating your SCM now http://p.sf.net/sfu/perforce
_______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
