Published April 3, 2019 | Version 0.0.1a7
Software Open

choderalab/protons: protons-0.0.1a7

Authors/Creators

  • 1. @choderalab
  • 2. @schrodinger
  • 3. Memorial Sloan Kettering Cancer Center
  • 4. Onai

Description

Many script updates, new features including refactoring of the neutralization ion code, importance sampling, support for tautomers and miscellaneous changes to ligand parametrization code.

Includes changes from

136 , #137, #138 and #139

Files

choderalab/protons-0.0.1a7.zip

Files (44.5 MB)

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md5:8bca0c223f365dd9140f558968b06d91
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Additional details

Related works

Is supplement to
https://github.com/choderalab/protons/tree/0.0.1a7 (URL)