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

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• Updated Apr 16, 2026
• Python

Standalone charge assignment from Espaloma framework.

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• Updated Oct 10, 2025
• Python

OpenFF NAGL

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• Updated Jul 29, 2026
• Python

An automated framework for generating optimized partial charges for molecules

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• Updated Jul 6, 2026
• Python

Semiempirical Extended Tight-Binding Program Package

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• Updated Jul 13, 2026
• Fortran

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.

status-active lang-python interface-cli role-application domain-structural-biology entity-protein interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-physics method-statistics task-structure-prep task-charge-assignment domain-computational-chemistry

• Updated Apr 26, 2026
• Python

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

status-active lang-python interface-cli role-application domain-structural-biology entity-protein interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-physics entity-complex method-statistics task-structure-prep task-charge-assignment domain-computational-chemistry

• Updated Jul 14, 2026
• Python