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    30 repositories

    • moleculekit

      Public
      MoleculeKit: Your favorite molecule manipulation kit
      machine-learningproteinsmoleculemolecular-simulationdrug-discoverymolecular-modeling
      Python
      •
      Other
      •38•215•7•1•Updated Mar 21, 2025Mar 21, 2025

    • quantumbind_rbfe

      Public
      Input files and binding free energy values from our benchmark with QuantumBind-RBFE
      Jupyter Notebook
      •1•9•1•0•Updated Mar 19, 2025Mar 19, 2025

    • atm

      Public
      Python
      •
      Other
      •1•2•0•0•Updated Mar 18, 2025Mar 18, 2025

    • func2argparse

      Public
      Converts python functions to argparse objects
      Python
      •0•2•0•0•Updated Mar 11, 2025Mar 11, 2025

    • openmm-feedstock-acellera

      Public
      openmm-feedstock
      Shell
      •0•0•0•0•Updated Mar 10, 2025Mar 10, 2025

    • htmd

      Public
      HTMD: Programming Environment for Molecular Discovery
      automatedrug-discoverymolecular-simulationshtmd
      Rich Text Format
      •
      Other
      •61•265•6•0•Updated Jan 3, 2025Jan 3, 2025

    • htmd-data

      Public
      Data for HTMD tests and examples
      Shell
      •
      Other
      •1•0•0•0•Updated Dec 2, 2024Dec 2, 2024

    • acegen-open

      Public
      Language models for drug discovery using torchrl
      Python
      •
      MIT License
      •13•79•1•2•Updated Nov 18, 2024Nov 18, 2024

    • jobqueues

      Public
      jobschedules extracted from htmd/htmd/queues
      Python
      •
      Other
      •0•0•0•0•Updated Oct 11, 2024Oct 11, 2024

    • rDock

      Public
      Fork of rDock to build for Ubuntu conda release
      C++
      •
      GNU Lesser General Public License v3.0
      •22•0•0•0•Updated Aug 19, 2024Aug 19, 2024

    • sellers

      Public
      Hosting for Seller's dataset
      0•0•0•0•Updated Jan 24, 2024Jan 24, 2024

    • ffevaluation

      Public
      Forcefield evaluation in python using numba
      Python
      •
      Other
      •2•4•2•0•Updated Jan 4, 2024Jan 4, 2024

    • SSTMap

      Public
      Solvation Structure and Thermodynamic Mapping
      Python
      •
      MIT License
      •24•0•0•0•Updated Nov 14, 2023Nov 14, 2023

    • pdb2pqr

      Public
      PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
      Python
      •
      Other
      •38•0•0•0•Updated Mar 13, 2023Mar 13, 2023

    • moleculekit-1

      Public
      MoleculeKit: Your favorite molecule manipulation kit
      Python
      •
      Other
      •38•0•0•0•Updated Nov 30, 2022Nov 30, 2022

    • molstar

      Public
      A comprehensive macromolecular library
      TypeScript
      •
      MIT License
      •174•0•0•0•Updated Sep 13, 2022Sep 13, 2022

    • staged-recipes

      Public
      A place to submit conda recipes before they become fully fledged conda-forge feedstocks
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •5.2k•0•0•0•Updated Jan 18, 2022Jan 18, 2022

    • discuss

      Public
      0•0•0•0•Updated Dec 9, 2020Dec 9, 2020

    • apbs-pdb2pqr

      Public
      A fork of https://github.com/Electrostatics/apbs-pdb2pqr
      Python
      •0•0•0•0•Updated May 19, 2020May 19, 2020

    • openmm-plumed

      Public
      OpenMM plugin to interface with PLUMED
      C++
      •24•0•0•0•Updated Apr 29, 2020Apr 29, 2020

    • covid19

      Public
      Acellera has been doing some extra time work to investigate SARS-CoV-2 proteins
      Python
      •
      MIT License
      •3•4•0•0•Updated Apr 9, 2020Apr 9, 2020

    • swan

      Public archive
      A simple tool for porting CUDA to OpenCL (DEPRECATED)
      C++
      •
      GNU Affero General Public License v3.0
      •5•31•0•0•Updated Apr 19, 2019Apr 19, 2019

    • rdkit-feedstock

      Public
      A conda-smithy repository for rdkit.
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •21•0•0•0•Updated Apr 2, 2019Apr 2, 2019

    • conda-pdb2pqr

      Public archive
      Shell
      •0•0•0•0•Updated Apr 1, 2019Apr 1, 2019

    • docker-recipes

      Public
      repository for Acellera Docker recipes
      0•1•0•0•Updated Mar 21, 2018Mar 21, 2018

    • libint

      Public
      Libint is a high-performance library for computing Gaussian integrals in quantum mechanics
      C++
      •
      Other
      •99•1•0•0•Updated Mar 20, 2018Mar 20, 2018

    • pcmsolver

      Public
      An API for the Polarizable Continuum Model
      C++
      •
      GNU Lesser General Public License v3.0
      •21•0•0•0•Updated Mar 19, 2018Mar 19, 2018

    • psi4

      Public
      Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
      C++
      •
      GNU Lesser General Public License v3.0
      •459•0•0•0•Updated Mar 15, 2018Mar 15, 2018

    • conda-match

      Public
      MATCH -- charmm typing tool
      Perl
      •1•1•1•0•Updated Oct 16, 2017Oct 16, 2017

    • conda-propka

      Public
      conda recipe for propka
      Shell
      •0•0•0•0•Updated Aug 4, 2017Aug 4, 2017