Stars
COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3
Collection of examples for OpenGL: Perlin noise, ambient occlusion, shadow mapping, water reflection and others
OpenMM plugin to define forces with neural networks
End-To-End Molecular Dynamics (MD) Engine using PyTorch
All Algorithms implemented in Python
Resoruce to help you to prepare for your comming data science interviews
🏆 A ranked list of awesome machine learning Python libraries. Updated weekly.
A curated list of data science educational resources for essential data science skills
A set of tools for manipulating and doing calculations on wwPDB macromolecule structure files
Resources, Code, and Other things I use to teach Cheminformatics.
Repository for storing and tracking my self-study progress.
a VMD plugin for binding affinity prediction using end-point free energy methods
DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity
A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some t…
A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some t…
Useful tools written for Gaussian (an electronic structure program for computational chemistry)