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Published January 24, 2019 | Version 0.1.0
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MobleyLab/chemper: Version 0.1.0

Authors/Creators

  • 1. Mobley Group, University of California, Irvine

Description

This is an alpha version of chemper which documents an initial release of the code and general ideas for how to automatically generate chemical perception for SMIRNOFF formatted force fields. While initial tests of the code are passing, it should be installed at the users own risk. Further refinement to the fragment alignment and the SMIRKS generation process is still in the works.

Files

MobleyLab/chemper-0.1.0.zip

Files (387.4 kB)

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