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    9 repositories

    • Meeko

      Public
      Interfacing RDKit and AutoDock
      Python
      •
      GNU Lesser General Public License v2.1
      •48•194•18•5•Updated Oct 11, 2024Oct 11, 2024

    • 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
      •6•36•3•0•Updated Oct 11, 2024Oct 11, 2024

    • cosolvkit

      Public
      CosolvKit is a versatile tool for cosolvent MD preparation and analysis
      Python
      •
      GNU Lesser General Public License v2.1
      •0•6•8•0•Updated Oct 9, 2024Oct 9, 2024

    • scrubber

      Public
      Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock
      Python
      •
      GNU General Public License v3.0
      •4•6•2•1•Updated Oct 1, 2024Oct 1, 2024

    • bottchscore

      Public
      Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)
      Python
      •
      GNU General Public License v3.0
      •6•12•0•0•Updated Sep 20, 2024Sep 20, 2024

    • waterkit

      Public
      Tool to predict water molecules placement and energy in ligand binding sites
      C++
      •
      GNU General Public License v3.0
      •8•26•8•0•Updated Jul 2, 2024Jul 2, 2024

    • tutorials

      Public
      Python
      •
      GNU Lesser General Public License v2.1
      •0•2•0•0•Updated Feb 15, 2024Feb 15, 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
      •2•3•0•1•Updated Apr 29, 2023Apr 29, 2023