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OPLS2005 would not keep PDB atom names #73

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martimunicoy opened this issue Oct 21, 2020 · 0 comments · Fixed by #74 or #68
Closed

OPLS2005 would not keep PDB atom names #73

martimunicoy opened this issue Oct 21, 2020 · 0 comments · Fixed by #74 or #68
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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.
@martimunicoy martimunicoy added the bug Something isn't working label Oct 21, 2020
@martimunicoy martimunicoy self-assigned this Oct 21, 2020
@martimunicoy martimunicoy added this to To do in 1.0.0 via automation Oct 21, 2020
This was linked to pull requests Oct 21, 2020
Fixes for the opls2005 implementation #74
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1.0.0 release #68
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1.0.0 automation moved this from To do to Done Nov 2, 2020
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Fixes for the opls2005 implementation martimunicoy/peleffy
1.0.0 release martimunicoy/peleffy
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