molecular-modeling topic
ANI1_dataset
A data set of 20 million calculated off-equilibrium conformations for organic molecules
aimnet
Atoms In Molecules Neural Network Potential
Uni-Mol
Official Repository for the Uni-Mol Series Methods
tinker
Tinker: Software Tools for Molecular Design
pteros
Modern and fast molecular analysis and modeling library for C++ and Python
Transformer-M
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
tinker9
Tinker9: Next Generation of Tinker with GPU Support
DockingPie
A Consensus Docking Plugin for PyMOL
stk-vis
A cross-platform application for visualization of molecular databases.
NNPOps
High-performance operations for neural network potentials