smiles-strings
A lightweight python-only library for reading and writing SMILES strings
Python interface for Enhanced Monte Carlo (EMC)
⬢⬢⬢ Organizing and processing tables of chemical structures.
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
🚄 Training and applying large chemistry models for embeddings.
Molecode presents molecules as code and enables LLMs to operate and reason on chemistry directly.
