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Scindices / jensengroup--propka

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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

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

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