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Published January 19, 2018 | Version v0.1
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bertrand-caron/fragment_capping: Beta Release: Fragment Capping

Authors/Creators

  • 1. The University of Queensland

Description

Beta release of the fragment capping project. The tautomer enumeration is now working, and switches for the most common problems (non-physical tautomers) have been provided: allenes and triple bonds in small rings (size <=7), hydrogenation of phenyl rings. Many test cases have been included (including warfarin, tetraphenylporphyrin).

Files

bertrand-caron/fragment_capping-v0.1.zip

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