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

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

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.

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

AI agent (LangChain + 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