Skip to content

Releases: lmdu/dockey

v0.9.0

15 Sep 11:47
Compare
Choose a tag to compare
  • Added support for flexible docking
  • Added support for Ubuntu >= 22.04
  • Added downloading ligands from PubChem, ChEMBL
  • Added receptor preprocessing using pdbfixer and pdb2pqr
  • Optimized docking parameters settings
  • Fixed parameter library file setting when using AutoDock4
  • Fixed AutoDock Vina output pose format

v0.8.2

05 Mar 15:38
Compare
Choose a tag to compare
  • Fixed errors when downloading molecules from ZINC and PDB ( #2 )

v0.8.1

12 Feb 14:42
Compare
Choose a tag to compare
  • Fixed execution error caused by meeko slimming

v0.8.0

22 Dec 15:30
Compare
Choose a tag to compare
  • Fixed removal error of temp file generated by plip
  • Fixed unicode error when writing pdbqt file

v0.7.0

30 Nov 12:38
Compare
Choose a tag to compare
  • Added ligand filter by logp
  • Added progress bar for job running
  • Improved the writing speed to project file
  • Improved the table model performance
  • Fixed SDF parser error when importing and sanitizing
  • Fixed molecule automatic saving error after modification

v0.6.0

19 Nov 16:14
Compare
Choose a tag to compare
  • Added support for flexible docking
  • Added support for loading all molecules from SDF file
  • Added support for filtering ligands

v0.5.0

28 Oct 08:50
Compare
Choose a tag to compare
  • Added file type association
  • Fixed incorrect position of progressbar on MacOS
  • Fixed openbabel and pymol hooks
  • Fixed pymol demo data

v0.4.1

12 Oct 01:25
Compare
Choose a tag to compare
  • Fixed project close error
  • Fixed prompt cmd when executing jobs on Windows
  • Fixed table model non display when reseting

v0.4.0

07 Oct 16:17
Compare
Choose a tag to compare
  • Added support for QuickVina-W
  • Added support for using Meeko to prepare ligands
  • Added settings for molecular preparation
  • Enhanced docking job manager

v0.3.0

25 May 14:22
Compare
Choose a tag to compare
  • Added support for interaction analysis
  • Added pymol control menus
  • Added setting dialog
  • Added support for importing ligand from zinc database
  • Added support for importing receptor from pdb database
  • Fixed errors on Linux and MacOS
  • Fixed receptor and ligand docking complex