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Towards #2468 (RDKit interoperability GSOC project) #2916

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Aug 23, 2020
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Towards #2468 (RDKit interoperability GSOC project) #2916

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2 changes: 2 additions & 0 deletions package/CHANGELOG
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Original file line number Diff line number Diff line change
Expand Up @@ -79,6 +79,8 @@ Enhancements
* Added new kwargs `select_remove` and `select_protein` to
analysis.dihedrals.Janin analysis to give user more fine grained control
over selections (PR #2899)
* Added an RDKit converter that works for any input with all hydrogens
explicit in the topology (Issue #2468, PR #2775)

Changes
* deprecated NumPy type aliases have been replaced with their actual types
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769 changes: 751 additions & 18 deletions package/MDAnalysis/coordinates/RDKit.py
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1 change: 1 addition & 0 deletions package/doc/sphinx/source/conf.py
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Expand Up @@ -346,4 +346,5 @@
'https://gsd.readthedocs.io/en/stable/': None,
'https://parmed.github.io/ParmEd/html/': None,
'https://docs.h5py.org/en/stable': None,
'https://www.rdkit.org/docs/': None,
}
1 change: 1 addition & 0 deletions package/doc/sphinx/source/documentation_pages/converters.rst
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Expand Up @@ -33,4 +33,5 @@ you will have to specify a package name (case-insensitive). ::
:maxdepth: 1

converters/ParmEdParser
converters/RDKitParser

3 changes: 3 additions & 0 deletions package/doc/sphinx/source/documentation_pages/converters/RDKitParser.rst
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@@ -0,0 +1,3 @@
.. automodule:: MDAnalysis.topology.RDKitParser

.. automodule:: MDAnalysis.coordinates.RDKit
1 change: 0 additions & 1 deletion package/doc/sphinx/source/documentation_pages/topology/RDKitParser.rst
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1 change: 0 additions & 1 deletion package/doc/sphinx/source/documentation_pages/topology_modules.rst
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Expand Up @@ -43,7 +43,6 @@ topology file format in the *topology_format* keyword argument to
topology/PDBQTParser
topology/PQRParser
topology/PSFParser
topology/RDKitParser
topology/TOPParser
topology/TPRParser
topology/TXYZParser
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