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IFMlab
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ChemFlow
Computational Chemistry Workflows
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How are ligands protonated? [question]
#51
UnixJunkie
opened
5 months ago
0
dockflow vina
#50
AdrienCerdan
opened
4 years ago
0
Merge devel with master branch
#49
cbouy
opened
4 years ago
1
Fix "rewrite ligands" in DockFlow.
#48
diegoenry
closed
5 years ago
0
Reimplement "ChemFlow/bin/bonding_shape.py" for VINA
#47
diegoenry
closed
5 years ago
0
Antechamber cannot be run in parallel in the same folder.
#46
diegoenry
opened
6 years ago
1
ScoreFlow MMGBSA in parallel on local computer.
#45
diegoenry
opened
6 years ago
0
[DockFlow] Flexibilize PostDock
#44
diegoenry
opened
6 years ago
0
Flexibilize MMGBSA Part 2: Post-processing.
#43
diegoenry
opened
6 years ago
0
Re-implement ChemFlow config file, start with ScoreFlow.
#42
diegoenry
opened
6 years ago
0
Flexibilize MM-GBSA calculation Part 1: Simulation.
#41
diegoenry
opened
6 years ago
0
--postdoc selections.
#40
diegoenry
opened
6 years ago
0
ChemFlow header
#39
mcecchini75
opened
6 years ago
0
Review initial MOL2 creation (DockFlow, ScoreFlow, LigFlow)
#38
diegoenry
opened
6 years ago
0
Optimize file I/O.
#37
diegoenry
opened
6 years ago
0
LigFlow/ScoreFlow search for ChemBase parametrized molecules
#36
diegoenry
opened
6 years ago
3
Allow user to change parameters in MMGBSA.
#35
diegoenry
opened
6 years ago
1
MERGE devel to master by the end of July.
#34
diegoenry
opened
6 years ago
0
Eliminate OPENBABEL
#33
diegoenry
opened
6 years ago
0
ScoreFlow - Incude SEED as scoring function
#32
diegoenry
opened
6 years ago
0
Enable explicit Mini/MD in ScoreFlow
#31
diegoenry
opened
6 years ago
0
SmilesTo3D.py PyThreadState_Get not working on OSX
#30
diegoenry
opened
6 years ago
2
SmilesToMol2
#29
diegoenry
closed
6 years ago
3
ScoreFlow - NPROC for every unix.
#28
diegoenry
closed
6 years ago
2
Extract MOL2 in python
#27
donadef
opened
6 years ago
0
GUI for ChemFlow
#26
cbouy
closed
6 years ago
0
Input dockflow
#25
AdrienCerdan
closed
6 years ago
1
Add files via upload
#24
AdrienCerdan
closed
6 years ago
0
Licence
#23
cbouy
opened
6 years ago
0
Minor improvements for Tools
#22
cbouy
opened
7 years ago
0
DockFlow : Implement more docking softwares
#21
cbouy
closed
6 years ago
1
Add example folder for ScoreFlow
#20
diegoenry
closed
6 years ago
1
Review DockFlow
#19
diegoenry
opened
7 years ago
2
Review ScoreFlow
#18
diegoenry
closed
6 years ago
1
Add example folder for DockFlow
#17
diegoenry
opened
7 years ago
1
Migrate HGFlow tutorial here (and update it)
#16
diegoenry
opened
7 years ago
0
Merge HGFlow into ChemFlow
#15
diegoenry
opened
7 years ago
0
Update ScoreFlow tutorial with theoretical background
#14
diegoenry
opened
7 years ago
0
Update DockFlow tutorial with theoretical background.
#13
diegoenry
opened
7 years ago
0
Write ScoreFlow tutorial & files - for processing docking results (or mol2/pdb list)
#12
diegoenry
opened
7 years ago
0
Write DockFlow tutorial & files - for a virtual screening
#11
diegoenry
opened
7 years ago
0
Write DockFlow tutorial & files - for a simple docking
#10
diegoenry
opened
7 years ago
0
ChemFlow executable
#9
cbouy
closed
7 years ago
1
Writing on the same file in parallel
#8
cbouy
opened
7 years ago
1
ReportFlow
#7
diegoenry
opened
7 years ago
2
Review .config
#6
diegoenry
closed
6 years ago
1
Write description for MDFlow
#5
diegoenry
opened
7 years ago
0
Write Description for AffinityFlow
#4
diegoenry
opened
7 years ago
0
Write description for ScoreFlow
#3
diegoenry
closed
7 years ago
0
Deleted test files
#2
cbouy
closed
7 years ago
0
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