Code for the CHAMPS Predicting Molecular Properties Kaggle competition
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Aug 31, 2019 - Python
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molecular-properties
Here are 8 public repositories matching this topic...
Automatic Prediction of Molecular Properties Using Substructure Vector Embeddings within a Feature Selection Workflow
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Sep 21, 2024 - Python
A browser-based tool for drawing, editing, inspecting, canonicalizing, and visualizing small molecules
cheminformatics rdkit smiles chemical-structure molecular-properties molecule-inspector browser-rdkit
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Jan 4, 2026 - HTML
A library for solving (linear) response equations in quantum chemistry
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May 18, 2020 - C
A Psi4 plugin for https://github.com/berquist/libresponse
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May 18, 2020 - C++
AI agent (Claude + RDKit + Streamlit) for iterative lead optimization — proposes structural changes, scores ADMET/QED/BBB properties, and tracks the candidate journey visually
cheminformatics drug-discovery rdkit ai-agents admet molecular-properties streamlit medicinal-chemistry anthropic lead-optimization
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Mar 31, 2026 - Python
Graph Neural Network for molecular property prediction on QM9 and ZINC datasets
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Mar 5, 2026 - Python
ML model for predicting molecular properties
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Feb 23, 2026 - Python
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