Chemical Informatics
Showing 10 of 10 projects
A collection of cheminformatics and machine-learning software for molecular informatics, written in C++ with Python wrappers.
A machine learning package implementing message passing neural networks for predicting molecular and reaction properties.
A sequence-to-sequence transformer model for predicting chemical reaction pathways (retrosynthesis) with uncertainty calibration.
A reinforcement learning framework for de novo drug design that generates novel molecular structures with desired properties.
A Python library for fast random access to chemical descriptors and molecule indices, optimized for machine learning workflows.
A Julia toolkit for graph-based molecule modeling, cheminformatics analysis, and chemical structure manipulation.
An R package to programmatically retrieve chemical information from various web databases and APIs.
A Python script to filter chemical compounds using structural alerts from ChEMBL and property filters from RDKit.
A Java-based 2D chemical structure editor and viewer built on the Chemistry Development Kit (CDK).
A Razor component library that wraps Babylon.js for 3D visualization in C# Blazor projects, with a focus on molecular rendering.
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