Re: [Open Babel] unable to read CIF

2023-05-18 Thread Geoffrey Hutchison
> > When running this code no errors are thrown but the molecule seems to > empty (molwt is zero). > Can anyone tell if this is a problem with OBabel or with the CIF files > that have been generated? > This CIF file is weird. I tried loading it in CCDC Mercury, which I consider the “gold standard

[Open Babel] unable to read CIF

2023-05-18 Thread Tim Dudgeon
I'm finding that OBabel 3.1.1 seems to be unable to handle some CIF files that have been generated by ACEDRG ( https://www2.mrc-lmb.cam.ac.uk/groups/murshudov/content/acedrg/acedrg.html). One such file is attached. When running this code no errors are thrown but the molecule seems to empty (molwt i