akalpokas

akalpokas's Stars

• ByteByteGoHq/system-design-101

  Explain complex systems using visuals and simple terms. Help you prepare for system design interviews.

  64.1k823506.7k

• zed-industries/zed

  Code at the speed of thought – Zed is a high-performance, multiplayer code editor from the creators of Atom and Tree-sitter.

  Language:Rust49.2k2119k3k

• stitionai/devika

  Devika is an Agentic AI Software Engineer that can understand high-level human instructions, break them down into steps, research relevant information, and write code to achieve the given objective. Devika aims to be a competitive open-source alternative to Devin by Cognition AI.

  Language:Python18.4k2043912.4k

• HigherOrderCO/Bend

  A massively parallel, high-level programming language

  Language:Rust17.4k92257428

• swaywm/sway

  i3-compatible Wayland compositor

  Language:C14.6k2164.7k1.1k

• burnash/gspread

  Google Sheets Python API

  Language:Python7.1k158918949

• openbabel/openbabel

  Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

  Language:C++1.1k701.9k414

• mdtraj/mdtraj

  An open library for the analysis of molecular dynamics trajectories

  Language:Python593471k280

• chemosim-lab/ProLIF

  Interaction Fingerprints for protein-ligand complexes and more

  Language:Python3681514470

• openforcefield/openff-toolkit

  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

  Language:Python3143789992

• scanberg/viamd

  Visual Interactive Analysis of Molecular Dynamics

  Language:C++273116028

• openmm/openmmforcefields

  CHARMM and AMBER forcefields for OpenMM (with small molecule support)

  Language:Python2551519481

• choderalab/openmmtools

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

  Language:Python2503736980

• plinder-org/plinder

  Protein Ligand INteraction Dataset and Evaluation Resource

  Language:Python15810159

• drorlab/pensa

  PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.

  Language:Python85132117

• Exscientia/molflux

  A foundational package for molecular predictive modelling

  Language:Python847510

• openforcefield/openff-bespokefit

  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

  Language:Python60241279

• paulrobustelli/Force-Fields

  Force Fields

  5441118

• Psivant/femto

  A comprehensive toolkit for predicting free energies

  Language:Python50277

• POVME/POVME3

  A pocket volume analyzer for use in protein modeling.

  Language:Python477439

• Exscientia/physicsml

  A package for all physics based/related models

  Language:Python427171

• asapdiscovery/asapdiscovery

  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium

  Language:Python3056931

• openforcefield/ccpbiosim-2023

  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week

  Language:Jupyter Notebook30800

• MDAnalysis/MDAKits

  The MDAnalysis Toolkits Registry

  Language:Python17314026

• pamellaccar/gromacs_plumed_hremd

  A step-by-step tutorial to run Molecular Dynamics Simulations with enhanced sampling of a pepitide using PLUMED implemented in GROMACS to perform replica exchanges

  Language:Tcl11300

• cc-ats/mlp_tutorial

  Language:Jupyter Notebook10205

• GongCHEN-1995/GB-FFs-Model

  Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks

  Language:Python7214

• bigginlab/Macroconf

  MacroConf Dataset & Workflows to Assess Cyclic Peptide Solution Structures

  Language:Jupyter Notebook3000

• michellab/MDM2-D2O-paper

  Conformational ensembles from the MDM2 disorder-to-order mutants study

  150

• OpenBioSim/somd2_examples

  1401