Repositories list

• Meeko

  Public
  Interfacing RDKit and AutoDock

  Python

  •

  GNU Lesser General Public License v2.1

  •49•201•24•3•Updated Nov 9, 2024Nov 9, 2024

• scrubber

  Public
  Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock

  Python

  •

  GNU General Public License v3.0

  •4•8•3•1•Updated Nov 7, 2024Nov 7, 2024

• tutorials

  Public
  Python

  •

  GNU Lesser General Public License v2.1

  •1•2•1•2•Updated Nov 7, 2024Nov 7, 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•41•6•0•Updated Nov 5, 2024Nov 5, 2024

• 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 Nov 1, 2024Nov 1, 2024

• cosolvkit

  Public
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis

  Python

  •

  GNU Lesser General Public License v2.1

  •1•9•10•0•Updated Oct 9, 2024Oct 9, 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•27•8•0•Updated Jul 2, 2024Jul 2, 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