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Scindices / biojava--biojava

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📖🔬☕ BioJava is an open-source project dedicated to providing a Java library for processing biological data.

status-active lang-java domain-bioinformatics domain-structural-biology task-file-io task-structure-analysis method-chemoinformatics entity-protein interface-api status-published method-statistics role-toolkit scope-swissknife entity-nucleic-acid task-sequence-analysis entity-sequence status-packaged-maven
  • Updated Jul 30, 2026
  • Java

Scindices / OpenChemistry--avogadrolibs

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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 / deepmodeling--deepmd-kit

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A deep learning package for many-body potential energy representation and molecular dynamics

status-active lang-python lang-cpp method-deep-learning role-framework entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-physics domain-molecular-simulation entity-trajectory interface-gpu lang-cuda entity-crystal task-md-engine domain-computational-chemistry task-ml-potential
  • Updated Jul 29, 2026
  • Python

Scindices / gromacs--gromacs

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Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

status-active lang-cpp interface-cli role-framework entity-protein entity-small-molecule interface-api status-published status-packaged-conda scope-focused method-physics domain-molecular-simulation entity-trajectory interface-gpu lang-cuda task-md-engine
  • Updated Jul 29, 2026
  • C++

Scindices / materialsproject--pymatgen

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Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

status-active lang-python interface-cli task-file-io task-structure-analysis method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda method-physics role-toolkit scope-swissknife entity-crystal domain-computational-chemistry task-property-prediction domain-materials
  • Updated Jul 29, 2026
  • Python

Scindices / scikit-bio--scikit-bio

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scikit-bio: a community-driven Python library for bioinformatics, providing versatile data structures, algorithms and educational resources.

status-active lang-python task-alignment domain-bioinformatics task-file-io entity-protein interface-api status-published status-packaged-pypi status-packaged-conda method-statistics role-toolkit scope-swissknife entity-nucleic-acid task-sequence-analysis entity-sequence
  • Updated Jul 28, 2026
  • Python

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