When converting a CIF file to XYZ, the coordinates of all atoms are provided.
How can I get the bond information including
(a) two connected atoms
(b) bond type; single, double, triple
(c) bond length (of course, it can be obtained from the coordinates of two atoms
Most importantly, how
> 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 w
On 5/24/2018 4:10 AM, Julian Kerr wrote:
Any babel command returning the bond information will work for me (not
just converting to a file format).
if your source is mmCIF, all you need to do is look at _chem_comp_bond
table.
Dima
