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Published December 3, 2017 | Version Release_2017_09_2
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rdkit/rdkit: 2017_09_2 (Q3 2017) Release

Description

Release_2017.09.2

(Changes relative to Release_2017.09.1)

Acknowledgements:

Brian Cole, Brian Kelley, Noel O'Boyle, Pavel Polishchuk, Matt Swain, Paolo Tosco, Hsiao Yi

Bug Fixes:
  • switch to using a specific freesasa version (github pull #1619 from greglandrum)
  • Add support for %(NNN) notation for ring closures (github pull #1624 from baoilleach)
  • Draw._moltoSVG() raises an exception (github issue #1625 from greglandrum)
  • MolDrawCairo2D does not build on windows (github issue #1627 from greglandrum)
  • Enable windows build that uses cairo (github pull #1628 from greglandrum)
  • Make sure EmbedMultipleConfs is deterministic for very large seeds and a seed of 0 (github pull #1635 from coleb)
  • Fixing bug in IPythonConsole SVG rendering introduced in 1027d4469545653180fff9a38dc8224bd50e8b0d (github pull #1641 from coleb)
  • changes required to allow replacing the obsolete conda_version in conda-rdkit (github pull #1644 from ptosco)
  • GetConformerRMSMatrix does not work if some conformers were removed (github issue #1650 from DrrDom)
  • EnumerateLibrary with initFromString called twice doesn't clear the reaction (github issue #1657 from bp-kelley)
  • Add 2017 UGM into README.md (github pull #1660 from hsiaoyi0504)
  • Use numpy not numeric for boost 1.65+ - fixes #1581 (github pull #1664 from mcs07)
  • Support valence 7 for As, Sb, and Bi (github issue #1668 from greglandrum)

Files

rdkit/rdkit-Release_2017_09_2.zip

Files (30.8 MB)

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