Automates many of the common tasks of preparing structures for continuum solvation calculations as well as many other types of biomolecular structure modeling, analysis, and simulation.

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  • License: BSD License (Copyright (c) 2002-2024, Jens Erik Nielsen; Nathan A. Baker; Battelle Memorial Institute, Developed ...)
  • Author: Jens Erik Nielsen
  • Tags chemistry, molecular biology, science
  • Requires: Python <4, >=3.11
  • Provides-Extra: dev, test
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Python package codecov Documentation Status

PDB2PQR

This package contains the PDB2PQR software. For more information, please see

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