issues
search
ci-lab-cz
/
easydock
BSD 3-Clause "New" or "Revised" License
35
stars
12
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
add default value 0 for stereo id column for compatibility easydock and crem-grow
#40
GuzelMinibaeva
closed
3 weeks ago
0
speed up pkasolver with chunksize
#39
Feriolet
closed
1 month ago
0
Database initialization takes too much time due to stereoisomer enumeration
#38
DrrDom
opened
1 month ago
2
Pick Top n compound with best docking score with `get_sdf_from_dock_db.py`
#37
Feriolet
opened
1 month ago
11
Implemeneted support of temporaty directory
#36
DrrDom
closed
1 month ago
0
pkasolver-GPU issue at high scale protonation
#35
Feriolet
closed
1 month ago
19
Implement Saturated Ring Sampling Conformation Feature
#34
Feriolet
opened
1 month ago
39
Sampling of ring conformations before docking
#33
DrrDom
opened
2 months ago
9
fix argument to create the right sql request
#32
GuzelMinibaeva
closed
2 months ago
0
add smiles and mol block input field to .db file
#31
Feriolet
closed
2 months ago
0
Salts in molecules cause problems
#30
LAndersen1
closed
2 months ago
12
Increase speed of init_db for huge library
#29
Feriolet
closed
2 months ago
4
Implement dimorphite_dl protonation, inspired from the dimorphite-example
#28
Feriolet
closed
3 months ago
15
Interrupting docking with dask does not interrupt calculations
#27
DrrDom
opened
3 months ago
0
Docking with dask cannot be continued
#26
DrrDom
closed
1 month ago
0
Different get_isomers() result when using multiprocessing
#25
Feriolet
closed
2 months ago
5
Retrieving poses fails
#24
davidoskky
closed
3 months ago
5
fixed extracting CNNaffinity
#23
GuzelMinibaeva
closed
3 months ago
0
run_dock is running, but stops output into the output.db file
#22
Samuel-gwb
closed
3 months ago
22
Adding Stereoisomer Enumeration
#21
Feriolet
closed
3 months ago
6
adding stereoisomer enumeration
#20
Feriolet
closed
3 months ago
12
Use Meeko to transform pdbqt to rdkit.Mol
#19
davidoskky
closed
4 months ago
6
How to prepare the `grid.txt` file
#18
fate1997
closed
5 months ago
1
dependance on chemaxon is annoying
#17
UnixJunkie
opened
5 months ago
84
DLL load failed while importing rdmolfiles: The specified procedure could not be found
#16
BuiQuocDung1991
closed
7 months ago
9
add condition for checking boron_replacement
#15
GuzelMinibaeva
closed
1 year ago
0
added boron reduction with charge
#14
GuzelMinibaeva
closed
1 year ago
0
Check refactor
#13
GuzelMinibaeva
closed
1 year ago
0
Check refactor
#12
GuzelMinibaeva
closed
1 year ago
0
Added meeko v0.4.0
#11
GuzelMinibaeva
closed
1 year ago
0
change extracting score from pdbqt file for vinardo
#10
GuzelMinibaeva
closed
1 year ago
0
Implement the latest version of meeko into the pipeline
#9
DrrDom
closed
1 year ago
1
Error parsing PDBQT to Mol: Element 'G' not found
#8
DrrDom
closed
4 months ago
0
Stereoconfiguration in SMILES
#7
DrrDom
closed
4 months ago
1
Skip molecules which cannot be read
#6
DrrDom
closed
1 year ago
1
Improve description
#5
DrrDom
closed
1 year ago
1
Docking molecules with boron
#4
GuzelMinibaeva
closed
1 year ago
0
added possibility of saving defined number of poses of molecules after docking
#3
GuzelMinibaeva
closed
1 year ago
0
changed extraction of scoring to CNNaffinity instead of minimizedAffinity
#2
GuzelMinibaeva
closed
2 years ago
0
added script to preparation molecules for docking, and scripts for docking by vina and gnina
#1
GuzelMinibaeva
closed
2 years ago
0