Merge devel with master branch - #49

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cbouy wants to merge 69 commits into

Commits on Oct 3, 2018

fix on debug mode and made GUI install available
cbouy
committed
a8819a3
Merge branch 'devel' of https://github.com/IFMlab/ChemFlow into devel
cbouy
committed
f823c07
Added a '--yes' option. This was required to automatize. So far it only applies to a this place at DockFlow: "Continue [y/n]".
diegoenry
committed
3727c3b

Commits on Oct 5, 2018

Checking for pre-computed values either in ChemBase or LigFlow folder was a huge bottleneck for large libraries.
diegoenry
committed
dcaed9d
Speed improvement in #DockFlow_update_ligand_list
diegoenry
committed
0078d0c
Bugfix, wrong variable for CHARGE_FILE.
diegoenry
committed
e00ebf4

Commits on Oct 6, 2018

Put SmilesTo3D as a tab
cbouy
committed
1a25a48
Merge branch 'devel' of http://github.com/IFMlab/ChemFlow into devel
cbouy
committed
6696351
fixed order when pressing tab
cbouy
committed
d5a2595

Commits on Oct 9, 2018

"_resp" as being added to RESP .mol2 files, only whe using HPC resources. It's LigFlow folder is already named "resp" (bcc, gas, original..) to simplify the naming schema.
diegoenry
committed
c1170fa

Commits on Oct 10, 2018

Commits on Oct 11, 2018

SmilesTo3D update and bugfix on GUI
cbouy
committed
448e5c7
Merge branch 'devel' of http://github.com/IFMlab/ChemFlow into devel
cbouy
committed
7763f98

Commits on Oct 12, 2018

Commits on Oct 15, 2018

BugFix: ScoreFlow --postprocess output header contained "DOCK_PROGRAM" instead of "SCORE_PROGRAM"
diegoenry
committed
7c34d6b

Commits on Nov 7, 2018

Bugfix no SplitSDF
diegoenry
committed
75c1d2d

Commits on Nov 13, 2018

fixed typo on LigFlow menus
diegoenry
committed
5a1fd0a
fixed another typo in LigFlow
diegoenry
committed
861dc36

Commits on Nov 15, 2018

Commits on Nov 16, 2018

Commits on Jan 10, 2019

MMPBSA finally added to the code.
diegoenry
committed
d6a9c0c

Commits on Feb 5, 2019

Updated docs
diegoenry
committed
3a8d595

Commits on Feb 6, 2019

Update installation.rst
diegoenry
authored
59501a6
Update TUTORIAL.rst
diegoenry
authored
79d08d0
Update TUTORIAL.rst
diegoenry
authored
e3121af
Update TUTORIAL.rst
diegoenry
authored
ebce399
Update TUTORIAL.rst
diegoenry
authored
46f9f89
Update Lab name
diegoenry
authored
3bd3b30

Commits on Feb 13, 2019

Commits on Feb 14, 2019

Commits on Feb 21, 2019

Update installation.rst
diegoenry
authored
9037fa1

Commits on Jul 29, 2019

Almost done !
diegoenry
authored
e327da5
Update installation.rst
diegoenry
authored
6e992a8

Commits on Aug 21, 2019

Update installation.rst
diegoenry
authored
b773ced
Improved usage os file paths
diegoenry
committed
b76cdc0
Ultra-simple install instructions. Preserved GUI guidelines, although useless for this version.
diegoenry
committed
eaf84a4
Minor update to ScoreFlow Help
diegoenry
committed
6a938f8
Update TUTORIAL.rst
diegoenry
authored
f8c41bd
Update TUTORIAL.rst
diegoenry
authored
7c5ca3c
Documentation work
diegoenry
committed
f9a2050
More updates to Documentation
diegoenry
committed
05a9aae

Commits on Aug 22, 2019

Update to documentation
diegoenry
committed
89d027a
New Documentation
diegoenry
committed
5f751a6

Commits on Aug 29, 2019

More documentation.
diegoenry
committed
ab0ecc7
Manual update
diegoenry
committed
84f9c74

Commits on Sep 9, 2019

Latest updates
diegoenry
committed
d69c6a8

Commits on Oct 14, 2019

Update features.rst
Cédric Bouysset
authored
ea7d06f
Update manual.rst
Cédric Bouysset
authored
52c050c
Update workflows.rst
Cédric Bouysset
authored
5e3b100
Update authors.rst
Cédric Bouysset
authored
c070c51
Update overview.rst
Cédric Bouysset
authored
0024c3f

Commits on Oct 19, 2019

Merge branch 'master' into devel
Cédric Bouysset
authored
d66a2c8

Commits on Oct 22, 2019

Small update to manual
diegoenry
committed
f5c7631

Commits on Oct 23, 2019

Commits on Nov 6, 2019

More Bugfixes.
diegoenry
committed
ad41b55
There's a bug in the bugfix
diegoenry
committed
fbf2eb0

Commits on Feb 4, 2020

Small bugfixes to LigFlow and ScoreFlow
diegoenry
committed
761b6e5