Repositories list

• waterkit

  Public
  Tool to predict water molecules placement and energy in ligand binding sites

  C++

  •

  GNU General Public License v3.0

  •9•28•10•3•Updated Feb 24, 2025Feb 24, 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

  •7•43•5•1•Updated Feb 19, 2025Feb 19, 2025

• cosolvkit

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

  Python

  •

  GNU Lesser General Public License v2.1

  •5•22•10•1•Updated Feb 1, 2025Feb 1, 2025

• Meeko

  Public
  Interface for AutoDock, molecule parameterization

  chemistrydrug-discoverydrug-design+ 2molecular-modelingdrug-target-interactions

  Python

  •

  GNU Lesser General Public License v2.1

  •51•227•40•10•Updated Jan 30, 2025Jan 30, 2025

• molscrub

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

  Python

  •

  GNU General Public License v3.0

  •7•18•2•3•Updated Jan 24, 2025Jan 24, 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

• 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