Valerij Talagayev's starred repositories
openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
MDonatello
2D small molecule visualization for MDAnalysis
Smiles-TO-iUpac-Translator
Transformer based SMILES to IUPAC Translator
asapdiscovery
Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
DECIMER-Image-to-SMILES
The repository contains the network and the related scripts for encoder-decoder based Chemical Image Recognition
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
dynophores
Dynamic pharmacophore modeling of molecular interactions
gromacs-ramd
Random Acceleration Molecular Dynamics in GROMACS
teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
openmm-setup
An application for configuring and running simulations with OpenMM