Hi David,
The data file _should_ be being used as long as openbabel can find it. The hardcoded values in the C++ source code are
there as a fallback when the data files can't be found.
I recently had a pull request merged that updates the C++ versions to match the data files (previously they were very
out of date resulting in bad behavior when the data files couldn't be found due to, for example, openbabel being
installed in strange place):
https://github.com/openbabel/openbabel/pull/2328
If you want to improve the bond typing, change the data files, not the source code. If the problem is the source code
has bad bond typing, update to a version with the pull request and rebuild.
Thanks,
David Koes
Associate Professor
Computational & Systems Biology
University of Pittsburgh
On 5/11/21 2:51 PM, David van der Spoel wrote:
Hi,
is anyone working on bondtyper.cpp? Apparently, the data file
bondtyp.txt is not used at all and the information about bonding is
hardcoded in the C++ source code. I would be happy to help, but before
spending considerable effort it would be good to know if there is a plan
for this part of the code.
Cheers,
--
David van der Spoel, Ph.D.,
Professor of Computational Molecular Biophysics
Uppsala University.
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