Rdkit
Showing 7 of 7 projects
A collection of cheminformatics and machine-learning software for molecular informatics, written in C++ with Python wrappers.
A benchmarking platform for molecular generation models, providing datasets, implementations, and evaluation metrics for drug discovery research.
A junction tree variational autoencoder for generating valid molecular graphs with desired chemical properties.
A Python library for molecular processing built on RDKit with a simple API and good defaults.
A Python library for molecular processing built on RDKit with a simple API and good defaults.
A Python package for benchmarking generative models in de novo molecular design.
A sequence-to-sequence transformer model for predicting chemical reaction pathways (retrosynthesis) with uncertainty calibration.
Related Tags
Found a gem we're missing?
Open-Awesome is built by the community, for the community. Submit a project, suggest an awesome list, or help improve the catalog on GitHub.