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    13 repositories

    • Meeko

      Public
      Interface for AutoDock, molecule parameterization
      chemistrydrug-discoverydrug-designmolecular-modelingdrug-target-interactions
      Python
      •
      GNU Lesser General Public License v2.1
      •64•308•45•11•Updated Oct 30, 2025Oct 30, 2025

    • Ringtail

      Public
      Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
      Python
      •
      GNU Lesser General Public License v2.1
      •8•54•2•0•Updated Oct 24, 2025Oct 24, 2025

    • cosolvkit

      Public
      CosolvKit is a versatile tool for cosolvent MD preparation and analysis
      Python
      •
      GNU Lesser General Public License v2.1
      •9•26•11•0•Updated Oct 22, 2025Oct 22, 2025

    • molscrub

      Public
      Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock
      Python
      •
      GNU General Public License v3.0
      •11•36•4•3•Updated Oct 22, 2025Oct 22, 2025

    • pafmd

      Public
      PAF-MD is a pipeline to generate alternative protein conformations leveraging perturbed versions of AlphaFold2 with MD simulations
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Oct 2, 2025Oct 2, 2025

    • AutoDock-Support

      Public
      A discussion repository to provide support for users of the Autodock toolchain.
      0•0•0•0•Updated Sep 17, 2025Sep 17, 2025

    • waterkit

      Public
      Tool to predict water molecules placement and energy in ligand binding sites
      C++
      •
      GNU General Public License v3.0
      •9•33•11•3•Updated Sep 16, 2025Sep 16, 2025

    • CryoXKit

      Public
      Tool to read crystallographic and cryo-EM files and interpolate density values onto a cartesian grid map
      C++
      •
      GNU Lesser General Public License v2.1
      •0•5•0•0•Updated May 5, 2025May 5, 2025

    • colab_setup

      Public
      Shell
      •3•0•0•0•Updated Apr 22, 2025Apr 22, 2025

    • tutorials

      Public
      Python
      •
      GNU Lesser General Public License v2.1
      •1•2•2•2•Updated Nov 7, 2024Nov 7, 2024

    • bottchscore

      Public
      Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)
      Python
      •
      GNU General Public License v3.0
      •6•14•0•0•Updated Sep 20, 2024Sep 20, 2024

    • git-tutorial

      Public
      Apache License 2.0
      •0•2•0•0•Updated Aug 9, 2023Aug 9, 2023

    • CADD

      Public
      Python
      •
      GNU General Public License v3.0
      •3•4•0•1•Updated Apr 29, 2023Apr 29, 2023