Macs in Chemistry

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RDKit 2019_09_1 (Q3 2019) Release

 

A new version of RDKit has been released https://github.com/rdkit/rdkit/releases/tag/Release201909_1.

Highlights:

  • The substructure matching code is now about 30% faster. This also improves the speed of reaction matching and the FMCS code.
  • A minimal JavaScript wrapper has been added as part of the core release.
  • It's now possible to get information about why molecule sanitization failed.
  • A flexible new molecular hashing scheme has been added.

There are however a number of backward incompatible changes detailed in the documents.

Also the old MolHash code should be considered deprecated. This release introduces a more flexible alternative.

Binaries have been uploaded to anaconda.org (https://anaconda.org/rdkit). The available conda binaries for this release are:

  • Linux 64bit: python 3.6, 3.7
  • Mac OS 64bit: python 3.6, 3.7
  • Windows 64bit: python 3.6, 3.7

Some things that will be finished over the next couple of days:

  • The conda build scripts will be updated to reflect the new version
  • The homebrew script

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