OPLS2005 would not keep PDB atom names
martimunicoy opened this issue · comments
Description
When using the OPLS2005 force field, PDB atom names are not kept but they ones from ffld_server
are used.
Solution
Instead of assigning PDB names from the ffld_server
, we must use the get_atom_names
method from the RDKitToolkitWrapper
.