Issues

• How are ligands protonated? [question]

  IFMlab/ChemFlow#51 · Filter by author UnixJunkie opened on Mar 19, 2024

• dockflow vina

  IFMlab/ChemFlow#50 · Filter by author AdrienCerdan opened on Jun 11, 2020

• Antechamber cannot be run in parallel in the same folder.

  bug
  IFMlab/ChemFlow#46 · Filter by author diegoenry opened on Jul 13, 2018
  1

  

• ScoreFlow MMGBSA in parallel on local computer.

  improvement
  IFMlab/ChemFlow#45 · Filter by author diegoenry opened on Jul 13, 2018
  

• [DockFlow] Flexibilize PostDock

  IFMlab/ChemFlow#44 · Filter by author diegoenry opened on Jul 13, 2018
  

• Flexibilize MMGBSA Part 2: Post-processing.

  improvement
  IFMlab/ChemFlow#43 · Filter by author diegoenry opened on Jul 12, 2018
  

• Re-implement ChemFlow config file, start with ScoreFlow.

  improvement
  IFMlab/ChemFlow#42 · Filter by author diegoenry opened on Jul 12, 2018
  

• Flexibilize MM-GBSA calculation Part 1: Simulation.

  improvement
  IFMlab/ChemFlow#41 · Filter by author diegoenry opened on Jul 12, 2018
  

• --postdoc selections.

  improvement
  IFMlab/ChemFlow#40 · Filter by author diegoenry opened on Jul 12, 2018
  

• ChemFlow header

  improvement
  IFMlab/ChemFlow#39 · Filter by author mcecchini75 opened on Jul 11, 2018

• Review initial MOL2 creation (DockFlow, ScoreFlow, LigFlow)

  bug
  IFMlab/ChemFlow#38 · Filter by author diegoenry opened on Jul 11, 2018 · Standardize
  

• Optimize file I/O.

  improvement
  IFMlab/ChemFlow#37 · Filter by author diegoenry opened on Jul 11, 2018 · Standardize
  

• LigFlow/ScoreFlow search for ChemBase parametrized molecules

  improvement
  IFMlab/ChemFlow#36 · Filter by author diegoenry opened on Jul 11, 2018 · Standardize
  3

  

• Allow user to change parameters in MMGBSA.

  IFMlab/ChemFlow#35 · Filter by author diegoenry opened on Jul 11, 2018
  1

  

• MERGE devel to master by the end of July.

  IFMlab/ChemFlow#34 · Filter by author diegoenry opened on Jul 11, 2018 · Standardize
  

• Eliminate OPENBABEL

  bug
  IFMlab/ChemFlow#33 · Filter by author diegoenry opened on Jul 11, 2018
  

• ScoreFlow - Incude SEED as scoring function

  improvement
  IFMlab/ChemFlow#32 · Filter by author diegoenry opened on Jul 11, 2018
  

• Enable explicit Mini/MD in ScoreFlow

  enhancement
  IFMlab/ChemFlow#31 · Filter by author diegoenry opened on Jul 11, 2018
  

• SmilesTo3D.py PyThreadState_Get not working on OSX

  IFMlab/ChemFlow#30 · Filter by author diegoenry opened on Jul 9, 2018
  2

  

• Extract MOL2 in python

  enhancement
  IFMlab/ChemFlow#27 · Filter by author donadef opened on Jul 3, 2018
  

• Licence

  IFMlab/ChemFlow#23 · Filter by author cbouy opened on Sep 11, 2017
  

• Minor improvements for Tools

  enhancement
  IFMlab/ChemFlow#22 · Filter by author cbouy opened on Sep 5, 2017
  

• Review DockFlow

  enhancement
  IFMlab/ChemFlow#19 · Filter by author diegoenry opened on Aug 30, 2017
  2

  

• Add example folder for DockFlow

  help wanted
  IFMlab/ChemFlow#17 · Filter by author diegoenry opened on Aug 30, 2017 · Tutorials
  1

  

• Migrate HGFlow tutorial here (and update it)

  duplicate
  IFMlab/ChemFlow#16 · Filter by author diegoenry opened on Aug 30, 2017