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Scindices / molssi-seamm--molsystem

Molsystem provides a general class for handling molecular and periodic systems

status-active role-library lang-python domain-cheminformatics method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused method-physics domain-molecular-simulation task-system-model entity-crystal

Updated Jun 30, 2026
Python

Scindices / PatWalters--useful_rdkit_utils

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Some useful RDKit functions

status-active role-library lang-python domain-cheminformatics task-file-io method-chemoinformatics entity-small-molecule interface-api status-packaged-pypi scope-focused domain-drug-discovery task-featurization ecosystem-rdkit

Updated Jun 1, 2026
Jupyter Notebook

Scindices / uibcdf--topomt

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A Molecular Topography MultiToolkit designed to simplify and streamline the detection, analysis, and characterization of protein pockets, cavities, channels, and binding sites.

status-active lang-python domain-structural-biology method-chemoinformatics entity-protein interface-api status-published domain-drug-discovery task-pocket-detection task-binding-site method-physics role-toolkit scope-suite ecosystem-molsys

Updated Jul 5, 2026
Jupyter Notebook

Scindices / MolSSI--QCElemental

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Periodic table, physical constants, and molecule parsing for quantum chemistry.

status-active role-library lang-python task-file-io method-chemoinformatics 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 / BradyAJohnston--MolecularNodes

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Toolbox for molecular animations in Blender, powered by Geometry Nodes.

status-active lang-python task-visualization role-plugin domain-structural-biology method-chemoinformatics entity-protein entity-small-molecule scope-focused domain-molecular-simulation entity-trajectory interface-gui role-viewer

Updated Jul 29, 2026
Python

Scindices / mcs07--MolVS

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Molecule Validation and Standardization

role-library lang-python status-archived domain-cheminformatics task-file-io method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-rule-based task-ligand-prep ecosystem-rdkit

Updated Apr 16, 2020
Python

Scindices / samtools--samtools

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Tools (written in C using htslib) for manipulating next-generation sequencing data

status-active task-alignment lang-c domain-bioinformatics interface-cli role-application task-file-io method-chemoinformatics status-published status-packaged-conda scope-focused method-statistics entity-nucleic-acid entity-sequence domain-genomics

Updated Jul 28, 2026
C

Scindices / RBVI--ChimeraX

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Source code for molecular graphics program UCSF ChimeraX

status-active lang-python lang-cpp task-visualization interface-cli domain-structural-biology task-file-io task-structure-analysis method-chemoinformatics entity-protein entity-small-molecule interface-api status-published method-physics entity-complex scope-swissknife entity-nucleic-acid interface-gui role-viewer

Updated Jul 29, 2026
Python

Scindices / uibcdf--pharmacophoremt

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A Pharmacophore MultiToolkit designed to simplify and streamline the detection, generation, analysis, comparison, and application of pharmacophore models in drug-design strategies.