A tool for retrosynthetic planning
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
🏗️ Statistical models for biomolecular dynamics 🏗️
Benchmarks for generative chemistry
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Descriptor computation(chemistry) and (optional) storage for machine learning
molfeat - the hub for all your molecular featurizers
Open Drug Discovery Toolkit
Cryptic binding pocket discovery from conformational ensembles. Open-source, reproducible, size-robust benchmarks against fpocket, PocketMiner and CryptoBench.
Prediction of binding residues for metal ions, nucleic acids, and small molecules.
🚂 Python API for Emma's Markov Model Algorithms 🚂
Predict protein-ligand and catalytic pockets and perform molecular docking of a specific ligand to each predicted pocket.
Single-cell analysis in Python. Scales to >100M cells.
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