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v0.1.5b0

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@kienerj kienerj released this 24 Nov 09:16
· 33 commits to master since this release
v0.1.5b0
fc77c1e
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kienerj Joos Kiener
GPG key ID: 6FB38B7AE56BCC36
Learn about vigilant mode.

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.

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