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task-parameterization

Here are 8 public repositories matching this topic...

Scindices / forlilab--Meeko

Interface for AutoDock, molecule parameterization

Updated Jul 10, 2026
Python

Scindices / alanwilter--acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

status-active lang-python interface-cli role-application domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api interface-jupyter status-published status-packaged-pypi status-packaged-conda method-physics domain-molecular-simulation scope-swissknife task-ligand-prep task-parameterization task-forcefield

Updated May 20, 2026
Python

Scindices / openforcefield--openff-recharge

An automated framework for generating optimized partial charges for molecules

status-active role-library lang-python interface-cli domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-physics domain-molecular-simulation task-parameterization ecosystem-openff task-charge-assignment

Updated Jul 6, 2026
Python

Scindices / openforcefield--openff-nagl

OpenFF NAGL

entity-graph status-active role-library lang-python method-deep-learning domain-cheminformatics entity-small-molecule interface-api status-published status-packaged-conda scope-focused domain-molecular-simulation task-parameterization ecosystem-openff task-charge-assignment method-geometric-learning

Updated Jul 29, 2026
Python

Scindices / openmm--openmmforcefields

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

status-active role-library lang-python domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-physics domain-molecular-simulation task-parameterization task-forcefield ecosystem-openff ecosystem-openmm

Updated Jul 13, 2026
Rich Text Format

Scindices / openforcefield--openff-bespokefit

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

status-active role-library lang-python interface-cli domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-physics domain-molecular-simulation task-parameterization task-forcefield ecosystem-openff

Updated Jul 6, 2026
Python

Scindices / openforcefield--openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

status-active lang-python domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda method-physics domain-molecular-simulation role-toolkit scope-suite task-parameterization ecosystem-rdkit task-forcefield ecosystem-openff

Updated Jul 27, 2026
Python

Scindices / ParmEd--ParmEd

Parameter/topology editor and molecular simulator

status-active role-library lang-python interface-cli domain-cheminformatics task-file-io method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-physics domain-molecular-simulation task-parameterization task-forcefield

Updated Jul 1, 2026
Python

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