RDKit 2019_09_1 (Q3 2019) Release
25 10 19 - Filed in: Rdkit Cheminformatics Toolkits open source
A new version of RDKit has been released https://github.com/rdkit/rdkit/releases/tag/Release201909_1.
- The substructure matching code is now about 30% faster. This also improves the speed of reaction matching and the FMCS code.
- 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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