On 2021-06-08 19:03, David Koes wrote:
That sounds great. I for one will never complain about inconveniences
induced by adding additional testing. You should be able to gzip the
files and read the gz version directly with obabel to save on space.
Now I've made a pull request with a test for bond orders and atom types.
https://github.com/openbabel/openbabel/pull/2385
David Koes
Associate Professor
Computational & Systems Biology
University of Pittsburgh
On 6/8/21 11:50 AM, David van der Spoel wrote:
We have a script that reads a Gaussian file and a reference sdf file and
compares whether the double bonds are in the same place and whether
generated atom types for the GAFF force field are the same. It uses the
openbabel python interface such as to keep everything in memory and not
create a ton of temporary files or tedious parsing of stdout. Would that
be an option? The crux is then that we need to add largish Gaussian
output files to the repository.
--
David van der Spoel, Ph.D.,
Professor of Computational Molecular Biophysics
Uppsala University.
http://virtualchemistry.org
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