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Releases: openforcefield/cmiles

v0.1.6: Maintenance and testing updates

18 Nov 16:53
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  • Update reference and test files for RDKit 2020.09.1
  • Switch CI from Travis CI to GitHub Actions
  • Add Dependabot
  • Add .gitattributes file

v0.1.5: Merge pull request #28 from openforcefield/map

27 May 21:57
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  • Added ability to add canonical atom map to existing molecule
  • Fixed test related to rdkit 2019.03.1 -> 2019.03.2 update
  • Remove identifiers from qcschema molecule

v0.1.4: Merge pull request #25 from openforcefield/stereo-fix

16 May 03:12
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The changes in this release are:

  • Generate atom labeled SMILES used for human readable QCArchive labels
  • rdkit molecules do not drop explicit H when loading a molecule from and explicit H SMILES
  • Workaround for detecting stereochemistry with map indices
  • Fixed bug when loading an openeye molecule from a JSON molecule
  • Better handling of checking for missing stereochemistry

v0.1.3: Merge pull request #16 from openforcefield/mult_conf

08 Feb 22:06
3fa1ef9
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v0.1.2: Merge pull request #14 from openforcefield/bug_fix

04 Feb 22:27
fdee239
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A couple of bugfixes

v0.1.1

12 Sep 20:26
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v0.1.1 Pre-release
Pre-release
  • Adds InChI and InChI key entry.
  • Main function is now to_molecule_id

v0.1.0

30 Aug 22:03
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v0.1.0 Pre-release
Pre-release
updated mapped smiles to latest RDKit version