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martimunicoy committed Aug 28, 2020
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Expand Up @@ -11,16 +11,21 @@ Releases follow the ``major.minor.micro`` scheme recommended by `PEP440 <https:/
0.3.0 - Current development
-------------------------

This is a minor release that includes a refactoring of the classes and methods that involve the rotamer library builder. It also contains a new method to define a molecule through a SMILES tag. It is still a preliminary version of the Open Force Field to PELE package which is under development.
This is a minor release that includes a refactoring of the classes and methods that involve the rotamer library builder. Besides, now it is possible to combine parameters from OPLS2005 and OFF. This release also contains a new method to define a molecule through a SMILES tag. It is still a preliminary version of the Open Force Field to PELE package which is under development.

New features
""""""""""""
- `PR #28 <https://github.com/martimunicoy/offpele/pull/28>`_: Adds a new method to define a `Molecule` object through a SMILES tag. This molecule can be written as a PDB file later for PELE.
- `PR #31 <https://github.com/martimunicoy/offpele/pull/31>`_: Adds the possibility to combine nonbonding and solvent parameters from OPLS2005 with bonding parameters from OFF.

Bugfixes
""""""""
- `PR #22 <https://github.com/martimunicoy/offpele/pull/22>`_: Fixes many bugs. For example, the default output name of the solvent parameters template is changed to `ligandParams.txt`, which is the name that PELE expects.

Tests added
"""""""""""
- `PR #31 <https://github.com/martimunicoy/offpele/pull/31>`_: Adds tests to validate some functions of the new SchrodingerToolkitWrapper.


0.2.1
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