Releases: kienerj/pycdxml
Releases · kienerj/pycdxml
v0.1.6b0
v0.1.5b0
Many improvements to the conversions between cdx<->cdxml and rdkit->cdxml.
- Visually equal conversion of all cdxml sample files in ChemDraw samples directory (cdxml->cdx->cdxml)
- Fixed obvious bugs in rdkit conversion (isotopes, implicit Hs, crossed double bonds, edge-cases like empty molecule)
- Added enhanced stereo support
In conclusion this release should work for many use-cases well-enough. For usage in production I advise to thoroughly test it with your set of relevant internal and external documents/molecules.