Releases: pckroon/pysmiles
v2.0.1
Small bug fix, correcting the buckyball ring count in the readme (thanks to @steinbeck #57), as well as bumping the required networkx version to >= 3.0, which is needed for the aromaticity detection. Finally, @mnmelo implemented a better way of incrementing bond orders.
What's Changed
- Improved bond order assignment by @mnmelo in #56
- Fix cycle count for buckminsterfullerene example by @pckroon in #58
- Update networkx version specification in setup.cfg by @pckroon in #59
New Contributors
Full Changelog: v2.0.0...v2.0.1
Contributors
Assets 2
v2.0.0
Version 2.0 is here! This completely overhauls aromaticity detection and correction, and I'm pretty sure it's correct now. If you find a molecule where the aromaticity detection gets it wrong, please open an issue. In addition, pysmiles now parses R/S (@/@@) and E/Z (cis/trans) isomerisms! Pysmiles still can't figure out the priority of substituents, so the result is still not super human readable. See the documentation/readme for the details.
What's Changed
- init draft aromatic by @fgrunewald in #38
- Use charges for determining valence by @pckroon in #42
- Aromatics, round 2 by @pckroon in #41
- Make read_smiles complain when valences are wrong by @pckroon in #44
- EZ Isomerism and R/S chirality continued by @pckroon in #45
- Hypothesis overhaul by @pckroon in #47
- Ez multi by @fgrunewald in #51
- Split off a base parser from read_smiles by @pckroon in #49
New Contributors
- @fgrunewald made their first contribution in #38
Full Changelog: v1.1.2...v2.0.0
Contributors
Assets 2
v1.1.2
This update releases the networkx version requirement.
What's Changed
Full Changelog: v1.1.1...v1.1.2