Cheminformatics

concepts · 3 notes linked

Related: Paramus · Model Context Protocol · Knowledge Graphs · Pat Walters · Los Alamos National Laboratory · Molecular Fingerprints · Interpretable Machine Learning

Notes

• GitHub - lanl/minervachem: a python library for cheminformatics and machine learning — LANL Python library for graphlet molecular fingerprints and interpretable ML
• Paramus.ai - Chemistry for AI — Unified computational chemistry platform exposing 1200+ tools via MCP
• Practical Cheminformatics — Long-running cheminformatics blog by Pat Walters, now migrated