OleinikovasV

OleinikovasV's Stars

• plinder-org/plinder

  Protein Ligand INteraction Dataset and Evaluation Resource

  Language:Python1287

• baker-laboratory/RoseTTAFold-All-Atom

  Language:Python599108

• PDBeurope/arpeggio

  Calculation of interatomic interactions in molecular structures

  Language:Python6419

• choderalab/espaloma

  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

  Language:Python20823

• OmicsML/awesome-molecule-protein-pretrain-papers

  263

• patrickbryant1/AFProfile

  Improved protein complex prediction with AlphaFold-multimer by denoising the MSA profile

  Language:Python62

• aidos-lab/dect-evaluation

  Differentiable Euler Characteristic Transform

  Language:Python17

• OleinikovasV/CrypticSWISH

  Scripts that are helpful to setup SWISH simulations (documentation under development, use with caution)

  Language:Python52

• t7morgen/misato-dataset

  Language:Jupyter Notebook15716

• openmm/spice-dataset

  A collection of QM data for training potential functions

  Language:Python1438

• openforcefield/smirnoff99Frosst

  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

  Language:Python289

• openforcefield/smarty

  Chemical perception tree automated exploration tool.

  Language:Python198

• leelasd/OPLS-AAM_for_Gromacs

  Gromacs Implementation of OPLS-AAM Force field

  Language:Python125

• DEShawResearch/SIMPLEchangepoint

  Language:Python54

• mdtraj/tftraj

  Molecular dynamics trajectory analysis in Tensorflow

  Language:C++367

• jparkhill/TensorMol

  Tensorflow + Molecules = TensorMol

  Language:Python27175

• sagieppel/Molecular-Dynamic-with-tensorflow

  Molecular Dynamic (M.D) with tensorflow: Tensor Graph flow demonstration of the molecular dynamic model

  Language:Jupyter Notebook75

• choderalab/software-development

  A primer on software development best practices for computational chemistry

  25976

• choderalab/openmmtools

  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

  Language:Python24376

• michellab/Sire

  Sire Molecular Simulations Framework

  Language:C++9526

• drugdata/D3R

  Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.

  Language:Python2210

• salilab/cryptosite

  Library for prediction of cryptic binding sites

  Language:Python205

• deepchem/deepchem

  Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

  Language:Python5.4k1.7k

• nglviewer/nglview

  Jupyter widget to interactively view molecular structures and trajectories

  Language:Jupyter Notebook805133

• ParmEd/ParmEd

  Parameter/topology editor and molecular simulator

  Language:Python378148

• markovmodel/molPX

  IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook

  Language:Python392

• JFDama/plumed2

  Development version of plumed 2

  Language:C++23

• maccallumlab/meld-openmm-plugin

  Meld plugin for OpenMM

  Language:C++36

• maccallumlab/meld

  Modeling with limited data

  Language:Python5428

• openmm/pdbfixer

  PDBFixer fixes problems in PDB files

  Language:Python457115