method-quantum

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

status-active lang-python lang-cpp task-visualization domain-cheminformatics task-file-io task-structure-analysis method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi role-toolkit scope-swissknife entity-crystal domain-computational-chemistry method-quantum

Updated Jul 30, 2026
C++

Scindices / MolSSI--QCEngine

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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 / cclib--cclib

Star

Parsers and algorithms for computational chemistry logfiles

status-active lang-python interface-cli task-file-io method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda role-toolkit scope-swissknife entity-crystal domain-computational-chemistry task-property-prediction task-quantum-chemistry method-quantum

Updated Jul 30, 2026
Python

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