Graph Inference on MoLEcular Topology. A package for modelling, learning, and inference on molecular topological space written in Python and TensorFlow.
gimlet doesn't depend on any packages except
TensorFlow 2.0 , and
pytest, if you must.
- yuanqing wang
<firstname.lastname@example.org><email@example.com>(while at Chodera Lab at Memorial Sloan Kettering Cancer Center, Weill Cornell Medicine, and the City College of the City University of New York.)
gin/the core (and fun) part of the package.
i_o/reading and writing popular molecule embedding/representing structures.
deterministic/property predictions, conformer and charge generations.
probabilistic/molecular machine learning through graph networks.
for_biologists/ready-to-use modules and scripts.
architectures/off-the-shelf model architectures developed elsewhere.
scripts/fun scripts we used to generate data and hypothesis.
trained_models/Nomen est omen.