AIRS: AIRS is a collection of open-source software tools, datasets, and benchmarks associated with our paper entitled “Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems”
AMPL: A Data-Driven Modeling Pipeline for Drug Discovery (ATOM Modeling PipeLine) (standalone)
cgcnn:
chainer-chemistry:
ChemML:
chemml:
chemprop:
DeepChem:
DeepMol: a python-based machine and deep learning framework for drug discovery (standalone)
DGL-LifeSci:
Minervachem:
Minerva-Chem:
MolFlux:
MolProphet: A One-Stop, General Purpose, and AI-Based Platform for the Early Stages of Drug Discovery (needs registration) (online, 2024).
olorenchemengine:
OpenChem:
pytorch-geometric:
Scikit-mol: Scikit-Learn classes for molecular vectorization using RDKit (standalone)
Summit: .)
TorchDrug: A powerful and flexible machine learning platform for drug discovery