Published September 7, 2019
| Version 0.0.4
Software
Open
openforcefield/fragmenter: Refactored state enumeration API and documentation
Authors/Creators
- 1. @choderalab
- 2. The Molecular Sciences Software Insititute
- 3. Memorial Sloan Kettering Cancer Center
Description
Changes in this release:
- Protonation/tautomer/stereochemistry enumeration is now handled by
fragmenter.states.enumerate_states - Added basic API documentation
- Cleanup of imports
- Stereochemistry can flip in the fragment relative to parent.
- WBO calculations can take long for larger molecules
Files
openforcefield/fragmenter-0.0.4.zip
Files
(188.3 kB)
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|---|---|---|
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md5:b50c42f1e0ae25e5f259f7d906a3dec9
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Additional details
Related works
- Is supplement to
- https://github.com/openforcefield/fragmenter/tree/0.0.4 (URL)