Rdkit
Showing 17 of 17 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.
Python for chemoinformatics
A Python wrapper for RDKit's RunReactants that improves stereochemistry handling in chemical reaction applications.
Molecule Validation and Standardization
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.
A multi-channel neural network for predicting compound-protein interactions using molecular and protein sequence embeddings.
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