FlowMol

Integrated Computational Biology Data Analysis Environment

A deep learning package for many-body potential energy representation and molecular dynamics

A list of schools and researchers in computational neuroscience

Interactive network visualization in Python and Dash, powered by Cytoscape.js

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

A Euclidean diffusion model for structure-based drug design.

Combining Psi4 and Numpy for education and development.

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

Manipulating VASP files with Python.