Repository Index

Graph-based molecule modeling toolkit for cheminformatics

• cheminformatics
• molecular-modeling
• chemistry
• toolkit

Cancer Imaging Phenomics Toolkit (CaPTk) is a software platform to perform image analysis and predictive modeling tasks. Documentation: https://cbica.github.io/CaPTk

• cancer-imaging-research
• radiomics
• radiomics-features
• machine-learning

Wrapper for RDKit's RunReactants to improve stereochemistry handling

Molecule Validation and Standardization

• rdkit
• python
• chemistry
• cheminformatics

Simple RDKit molecule editor GUI using PySide

A script to run structural alerts using the RDKit and ChEMBL

Chemical 2D structure editor application/applet based on the Chemistry Development Kit

• blueobelisk
• java
• chemistry

The Mines Java Toolkit

• geophysics
• scientific-computing
• visualization
• mines-java-toolkit

A Python toolkit for quantum neural networks.

A cheminformatics extension for the SQLAlchemy database toolkit.

Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.

• alphafold3
• docking
• drug-design
• drug-discovery

NASA/JPL SPICE Toolkit for C – patched for cross-platform compatibility

• astronomy
• astronomical-algorithms
• celestial-mechanics
• nasa

A flexible Julia toolkit for high-dimensional cellular profiles

• julia
• morphological-analysis
• high-content-screening

Simple webapp for generating small ligand conformers

• computational-biology
• computational-chemistry
• conformer-generation
• rdkit