SynapG/dr-good-kermt-admet

A Data-Driven Router architecture for ADMET prediction.

> Source code, training scripts, and inference utilities for this model: > github.com/NVIDIA-BioNeMo/KERMT > (v2.0 branch / v2.0.0 release tag)

Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.

Universal molecular toolkit that can be used for molecular fingerprinting, substructure search, and molecular visualization written in C++ package, with Java, C#, and Python wrappers.

A python package for optimizing chemical reactions using machine learning (contains 10 algorithms + several benchmarks).

Distributed and Parallel Molecular Docking Platform