Rdkit
Showing 14 of 14 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.
An unsupervised machine learning approach to learn vector representations of molecular substructures for cheminformatics.
A Python library for fast random access to chemical descriptors and molecule indices, optimized for machine learning workflows.
Standardizes and processes chemical molecule structures for the ChEMBL database using RDKit.
A Python wrapper for RDKit's RunReactants that improves stereochemistry handling in chemical reaction applications.
A simple, open-source graphical molecule editor built with RDKit and PySide6 for chemical structure drawing and editing.
A Python script to filter chemical compounds using structural alerts from ChEMBL and property filters from RDKit.
A web application for generating small ligand conformers for molecular docking using RDKit.
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