Published January 19, 2018
| Version v0.1
Software
Open
bertrand-caron/fragment_capping: Beta Release: Fragment Capping
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
Files
(274.7 kB)
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md5:71da8ef8bc385d09fac70015b4f801fa
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Additional details
Related works
- Is supplement to
- https://github.com/bertrand-caron/fragment_capping/tree/v0.1 (URL)