> When converting a CIF file to XYZ, the coordinates of all atoms are provided.
Sounds like you either want a format *other* than XYZ (which only stores
coordinates) or a Python (or other) script.
> Most importantly, how can I find which atoms are bonded?
Almost any other standard file format will give bond information, e.g. Molfile
/ SDF. Even a PDB file will give BOND records on connected atoms.
But if you want all that information, it's much easier to write a Python script
and iterate through the bonds.
-Geoff
---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geo...@pitt.edu
twitter: @ghutchis
web: https://hutchison.chem.pitt.edu/
------------------------------------------------------------------------------
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
