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Releases: kienerj/pycdxml

v0.1.6b0

24 Feb 08:54
90ede99
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v0.1.6b0 Pre-release
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  • SlideGenerator has a new method generateDocument to create a single cdxml file with all molecules contained in it.
  • Atom labels taken into account so they are not cut-off
    • new dependency of fonttools for this feature

v0.1.5b0

24 Nov 09:16
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v0.1.5b0 Pre-release
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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.