Unofficial Python tools for querying NIST Chemistry WebBook pages and extracting molecular-property records.

Code for the CHAMPS Predicting Molecular Properties Kaggle competition

Automatic Prediction of Molecular Properties Using Substructure Vector Embeddings within a Feature Selection Workflow

A browser-based tool for drawing, editing, inspecting, canonicalizing, and visualizing small molecules

A library for solving (linear) response equations in quantum chemistry

A Psi4 plugin for https://github.com/berquist/libresponse

Graph Neural Network for molecular property prediction on QM9 and ZINC datasets

An intelligent machine learning application for predicting the drug-likeness of molecular compounds using molecular descriptors and predictive models. Includes real-time inference, batch analysis, interactive visualizations, REST API integration, and exportable reports for research and screening workflows.

AI agent (Claude + RDKit + Streamlit) for iterative lead optimization — proposes structural changes, scores ADMET/QED/BBB properties, and tracks the candidate journey visually

ML model for predicting molecular properties