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task-workflow

Here are 3 public repositories matching this topic...

Scindices / molinfo-vienna--apo2ph4

A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening

status-active lang-python interface-cli task-workflow role-application domain-structural-biology method-chemoinformatics entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery entity-complex method-rule-based task-pharmacophore

Updated May 22, 2025
Python

Scindices / MolSSI--QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

status-active lang-python interface-cli role-framework task-workflow entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-computational-chemistry task-quantum-chemistry method-quantum

Updated Jul 28, 2026
Python

Scindices / coleygroup--pyscreener

pythonic interface to virtual screening software

status-active role-library lang-python interface-cli task-workflow role-application domain-cheminformatics method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery task-docking method-physics entity-complex

Updated Sep 4, 2025
Python

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