Skip to content

Issues: IFMlab/ChemFlow

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

35 Open 12 Closed
35 Open 12 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

How are ligands protonated? [question]
#51 opened Mar 19, 2024 by UnixJunkie
dockflow vina
#50 opened Jun 11, 2020 by AdrienCerdan
Antechamber cannot be run in parallel in the same folder. bug
#46 opened Jul 13, 2018 by diegoenry
@diegoenry @donadef
1
ScoreFlow MMGBSA in parallel on local computer. improvement
#45 opened Jul 13, 2018 by diegoenry
@diegoenry
[DockFlow] Flexibilize PostDock
#44 opened Jul 13, 2018 by diegoenry
@diegoenry @donadef
Flexibilize MMGBSA Part 2: Post-processing. improvement
#43 opened Jul 12, 2018 by diegoenry
@diegoenry @donadef
Re-implement ChemFlow config file, start with ScoreFlow. improvement
#42 opened Jul 12, 2018 by diegoenry
@diegoenry @donadef
Flexibilize MM-GBSA calculation Part 1: Simulation. improvement
#41 opened Jul 12, 2018 by diegoenry
@diegoenry @donadef
--postdoc selections. improvement
#40 opened Jul 12, 2018 by diegoenry
@diegoenry @donadef
ChemFlow header improvement
#39 opened Jul 11, 2018 by mcecchini75
Review initial MOL2 creation (DockFlow, ScoreFlow, LigFlow) bug
#38 opened Jul 11, 2018 by diegoenry Standardize
@diegoenry @cbouy @donadef
Optimize file I/O. improvement
#37 opened Jul 11, 2018 by diegoenry Standardize
@diegoenry @donadef
LigFlow/ScoreFlow search for ChemBase parametrized molecules improvement
#36 opened Jul 11, 2018 by diegoenry Standardize
@diegoenry @donadef
3
Allow user to change parameters in MMGBSA.
#35 opened Jul 11, 2018 by diegoenry
@diegoenry @donadef
1
MERGE devel to master by the end of July.
#34 opened Jul 11, 2018 by diegoenry Standardize
@diegoenry
Eliminate OPENBABEL bug
#33 opened Jul 11, 2018 by diegoenry
@diegoenry
ScoreFlow - Incude SEED as scoring function improvement
#32 opened Jul 11, 2018 by diegoenry
@donadef
Enable explicit Mini/MD in ScoreFlow enhancement
#31 opened Jul 11, 2018 by diegoenry
@donadef
SmilesTo3D.py PyThreadState_Get not working on OSX
#30 opened Jul 9, 2018 by diegoenry
@cbouy
2
Extract MOL2 in python enhancement
#27 opened Jul 3, 2018 by donadef
@donadef
Licence
#23 opened Sep 11, 2017 by cbouy
@mcecchini75
Minor improvements for Tools enhancement
#22 opened Sep 5, 2017 by cbouy
1 of 5 tasks
@diegoenry @cbouy
Review DockFlow enhancement
#19 opened Aug 30, 2017 by diegoenry
@diegoenry
2
Add example folder for DockFlow help wanted
#17 opened Aug 30, 2017 by diegoenry Tutorials
@cbouy
1
Migrate HGFlow tutorial here (and update it) duplicate
#16 opened Aug 30, 2017 by diegoenry
@diegoenry
ProTip! Add no:assignee to see everything that’s not assigned.