Universal cheminformatics toolkit, utilities and database search tools
Jupyter Dock is a set of Jupyter Notebooks for performing molecular dock...
A Javascript cheminformatics toolkit.
A Python library which allows construction and manipulation of complex m...
add-on to plotly which show molecule images on mouseover!
Python for chemoinformatics
ANI-1 neural net potential with python interface (ASE)
AI molecular design tool for de novo design, scaffold hopping, R-group r...
Interactive molecule viewer for 2D structures
Mol2vec - an unsupervised machine learning approach to learn vector repr...
Graph-based molecule modeling toolkit for cheminformatics
Deep learning toolkit for Drug Design with Pareto-based Multi-Objective ...
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
ScaffoldGraph is an open-source cheminformatics library, built using RDK...
Merging, linking and placing compounds by stitching bound compounds toge...