8 projects
theia-pypi
Explainable prediction of EC numbers using a multilayer perceptron.
molsetrep
A library for molecular representation learning.
molzip
An implementation of compression-based regression and classification for molecular SMILES.
faerun
A python package for generating interactive views of chemical spaces.
mhfp
Molecular MHFP fingerprints for cheminformatics applications
faerun-notebook
A widget for visualising *large* data sets.
drfp
An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
tmap-viz
A Python package for visualizing large, high-dimensional data sets.
