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Scindices / choderalab--espaloma

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Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

entity-graph status-active lang-python interface-cli method-deep-learning role-framework domain-cheminformatics entity-small-molecule interface-api status-published status-packaged-conda domain-molecular-simulation scope-swissknife task-forcefield ecosystem-openmm task-charge-assignment method-geometric-learning task-ml-potential
  • Updated Apr 16, 2026
  • Python

Scindices / openforcefield--openff-toolkit

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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 / openforcefield--openff-bespokefit

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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

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