cheminformatics topic
datamol
Molecular Processing Made Easy.
MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
mols2grid
Interactive molecule viewer for 2D structures
molplotly
add-on to plotly which show molecule images on mouseover!
chemfiles
Library for reading and writing chemistry files
SENPAI
Molecular dynamics simulation software
DrugEx
Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
MolVS
Molecule Validation and Standardization
LSTM_Chem
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
gpusimilarity
A Cuda/Thrust implementation of fingerprint similarity searching