Open WardLT opened 3 years ago
We are running into problems with IPs for large molecules if we do not assess their conformers.
See: https://xtb-docs.readthedocs.io/en/latest/crest.html as a good method
We are running into problems with IPs for large molecules if we do not assess their conformers.
See: https://xtb-docs.readthedocs.io/en/latest/crest.html as a good method