chemoinformatics topic
marsilea
Declarative creation of composable visualization for Python (Complex heatmap, Upset plot, Oncoprint and more~)
metgem
Calculation and visualization of molecular networks based on t-SNE algorithm
pubchemprops
A convenient wrapper around PubChem PUG REST API that allows to search for many compound properties available at PubChem with ease
PIDGINv3
Protein target prediction using random forests and reliability-density neighbourhood analysis
EdgeSHAPer
EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks
linchemin
Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides actionable insights. The toolkit provides a program interface t...
resemble
resemble is an R package which implements functions dedicated to non-linear modelling of complex spectroscopy data
DeepMol
DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
chemical_representation_learning_for_toxicity_prediction
Chemical representation learning paper in Digital Discovery
CDPKit
The Chemical Data Processing Toolkit