Merge pull request #94 from martimunicoy/OBC_for_OPLS

New method for the OPLS OBC parameters
martimunicoy · Nov 17, 2020 · a66394e · a66394e
2 parents 3327191 + 570597a
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diff --git a/docs/releasehistory.rst b/docs/releasehistory.rst
@@ -16,12 +16,14 @@ New features
 """"""""""""
 - `PR #88 <https://github.com/martimunicoy/peleffy/pull/88>`_: New method to retrieve atom degrees with RDKit.
 - `PR #86 <https://github.com/martimunicoy/peleffy/pull/86>`_: New method to check the input PDB prior building the molecule.
+- `PR #94 <https://github.com/martimunicoy/peleffy/pull/94>`_: New method for the OPLS OBC parameters.
 - `PR #92 <https://github.com/martimunicoy/peleffy/pull/92>`_: New parameter to skip the stereochemistry assignment (and the checking from the OpenFF toolkit).
 
 Tests added
 """""""""""
 - `PR #88 <https://github.com/martimunicoy/peleffy/pull/88>`_: Adds tests to validate the atom degrees getter.
 - `PR #86 <https://github.com/martimunicoy/peleffy/pull/86>`_: Adds tests to validate the PDB check up.
+- `PR #94 <https://github.com/martimunicoy/peleffy/pull/94>`_: Adds tests to validate the OPLS OBC parameters generator.
 - `PR #92 <https://github.com/martimunicoy/peleffy/pull/92>`_: New test to check the behaviour of the allow_undefined_stereo parameter.
 
 

diff --git a/examples/OFF_parameterization/parameterize.ipynb b/examples/OFF_parameterization/parameterize.ipynb
diff --git a/peleffy/data/ligands/BIA.pdb b/peleffy/data/ligands/BIA.pdb
diff --git a/peleffy/data/ligands/LG1.pdb b/peleffy/data/ligands/LG1.pdb
diff --git a/peleffy/data/ligands/MDB.pdb b/peleffy/data/ligands/MDB.pdb