Releases: openforcefield/cmiles
Releases · openforcefield/cmiles
v0.1.6: Maintenance and testing updates
- 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
- 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
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
Small fix
v0.1.2: Merge pull request #14 from openforcefield/bug_fix
A couple of bugfixes