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Author:
Louie Slocombe
Summary:
Parameterize non-standard PDB residues (ligands, cofactors) into OpenMM force-field XML with AmberTools GAFF/AM1-BCC, OpenFF Sage or CHARMM CGenFF
Latest version:
1.0.0
Required dependencies:
openff-toolkit
|
openmm
|
openmmforcefields
|
parmed
|
rdkit
Optional dependencies:
pre-commit
|
pytest
|
pytest-cov
|
ruff
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