OleinikovasV

VantAI

Pinned Repositories

espaloma
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
Language:Python204 17 8723
molPX
IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook
Language:Python39 11 242
CrypticSWISH
Scripts that are helpful to setup SWISH simulations (documentation under development, use with caution)
Language:Python5 3 12
plumed2
Development version of plumed 2
Language:C++0 1 00
rdkit
The official sources for the RDKit library
Language:HTML00
rdkit
The official sources for the RDKit library
Language:HTML2.5k 83 3.2k854

OleinikovasV's Repositories

OleinikovasV/CrypticSWISH
Scripts that are helpful to setup SWISH simulations (documentation under development, use with caution)
Language:Python5 3 12
OleinikovasV/plumed2
Development version of plumed 2
Language:C++0 1 00
OleinikovasV/rdkit
The official sources for the RDKit library
Language:HTML00