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Beta Release: Fragment Capping

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@bertrand-caron bertrand-caron released this 10 Jul 04:38
· 8 commits to master since this release

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).