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    10 repositories

    • waterkit

      Public
      Tool to predict water molecules placement and energy in ligand binding sites
      C++
      •
      GNU General Public License v3.0
      •9•28•9•2•Updated Jan 18, 2025Jan 18, 2025

    • Meeko

      Public
      Interface for AutoDock, molecule parameterization
      chemistrydrug-discoverydrug-designmolecular-modelingdrug-target-interactions
      Python
      •
      GNU Lesser General Public License v2.1
      •50•217•38•9•Updated Jan 13, 2025Jan 13, 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•2•0•0•Updated Jan 3, 2025Jan 3, 2025

    • cosolvkit

      Public
      CosolvKit is a versatile tool for cosolvent MD preparation and analysis
      Python
      •
      GNU Lesser General Public License v2.1
      •4•18•9•0•Updated Dec 18, 2024Dec 18, 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
      •7•42•3•0•Updated Dec 12, 2024Dec 12, 2024

    • scrubber

      Public
      Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock
      Python
      •
      GNU General Public License v3.0
      •5•15•2•2•Updated Dec 3, 2024Dec 3, 2024

    • 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•13•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