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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 / chembl--ChEMBL_Structure_Pipeline

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ChEMBL database structure pipelines

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

Updated Nov 24, 2025
Python

Scindices / epam--ketcher

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Web-based molecule sketcher

status-active lang-typescript lang-javascript interface-web task-visualization domain-cheminformatics task-file-io method-chemoinformatics entity-small-molecule status-published scope-focused role-viewer status-packaged-npm

Updated Jul 29, 2026
TypeScript

Scindices / RMeli--spyrmsd

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📐 Symmetry-corrected RMSD in Python

status-active role-library lang-python interface-cli domain-cheminformatics task-structure-analysis method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery entity-complex

Updated Jul 27, 2026
Python

Scindices / project-gemmi--gemmi

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macromolecular crystallography library and utilities

status-active lang-python lang-cpp interface-cli domain-structural-biology task-file-io task-structure-analysis method-chemoinformatics entity-protein interface-api status-published status-packaged-pypi status-packaged-conda method-statistics role-toolkit scope-swissknife task-structure-prep entity-crystal domain-crystallography

Updated Jul 24, 2026
C++

Scindices / durrantlab--dimorphite_dl

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Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range

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

Updated Dec 13, 2025
Python

Scindices / 3dmol--3Dmol.js

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WebGL accelerated JavaScript molecular graphics library

status-active lang-typescript lang-javascript interface-web task-visualization domain-structural-biology domain-cheminformatics method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused entity-complex role-viewer status-packaged-npm

Updated May 22, 2026
Jupyter Notebook

Scindices / coleygroup--pyscreener

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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

Scindices / uibcdf--molsyssuite

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MolSysSuite

status-active lang-python task-visualization domain-structural-biology method-chemoinformatics entity-protein entity-small-molecule interface-api domain-molecular-simulation role-toolkit scope-suite task-system-model ecosystem-molsys

Updated Mar 18, 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.