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docking-org
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pydock3
Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
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Implement simple config for dockopt
#35
zackmawaldi
opened
2 months ago
1
top_poses.py not executing code
#34
hannabalt
opened
1 year ago
4
DOCK3.8 source code
#33
hannabalt
closed
1 year ago
3
Undocked molecules despite complete OUTDOCK
#32
gregorpatof
opened
1 year ago
2
Generate statistical analysis graph for retro docking
#31
gregorpatof
opened
1 year ago
0
Dockopt treats protomers/tautormers as separate unique molecules when calculating enrichment
#30
svigneron
opened
1 year ago
4
Allow DockOpt criterion to be a mixture of multiple extant criteria
#29
ianscottknight
opened
1 year ago
1
DockOpt-issued docking jobs occasionally run out of memory
#28
ianscottknight
opened
1 year ago
1
add topics
#27
Beliavsky
opened
1 year ago
0
List of bugs that I can found using pydock3 dockopt & comments
#26
cbedart
opened
1 year ago
2
Add pydock3 command for making visualizations of extant retrodock job results
#25
ianscottknight
opened
1 year ago
1
Improve DockOpt report visualizations by standardizing color and ordering
#24
ianscottknight
opened
1 year ago
0
Clarify docking configuration identity for every retrodock job
#23
ianscottknight
closed
1 year ago
1
Add enrichment plots of local minima to DockOpt job report
#22
ianscottknight
opened
1 year ago
1
Add option to submit DockOpt jobs through a job scheduler
#21
ianscottknight
opened
1 year ago
1
Add the ability to build a DB2 file representing a single specific pose
#20
ianscottknight
opened
1 year ago
0
Update DockOpt to run only those blaster graph edges needed to get the leaf nodes
#19
ianscottknight
closed
1 year ago
1
Add support for .smi file as input molecules to DockOpt
#18
ianscottknight
opened
1 year ago
2
Add validation of input molecules for DockOpt
#17
ianscottknight
opened
1 year ago
1
Remove rec.pdb as required input if rec.crg.pdb is provided
#16
ianscottknight
closed
1 year ago
1
Add tarting optimization to DockOpt
#15
ianscottknight
opened
1 year ago
3
Implement test(s) for DockOpt
#14
ianscottknight
opened
1 year ago
0
Add ability to run DockOpt without a job scheduler
#13
ianscottknight
opened
1 year ago
0
11 blaster programs which are python scripts are run via external system calls
#12
ianscottknight
closed
1 year ago
0
Blaster programs which are Python scripts are run via external system calls
#11
ianscottknight
closed
1 year ago
1
Reconfigure DockOpt to submit retrodock jobs as array jobs
#10
ianscottknight
closed
1 year ago
1
sets random seed for matching spheres perturbation by md5 hash of res…
#9
ianscottknight
closed
1 year ago
0
Re-running DockOpt after dockfiles have already been generated results in new dockfile modifications every time
#8
ianscottknight
closed
1 year ago
0
changes DockOpt script such that plots are only generated for the bes…
#7
ianscottknight
closed
1 year ago
0
Only generate plots for best retrodock job(s) to make DockOpt run faster
#6
ianscottknight
closed
1 year ago
0
Move RESIDUE_CODE_TO_POLAR_HYDROGENS_TUPLE_DICT to parameter file
#5
ianscottknight
closed
1 year ago
1
Add CHANGELOG.md for tracking official pydock3 versions
#4
ianscottknight
opened
1 year ago
0
Parametrize DOCK version
#3
ianscottknight
opened
1 year ago
0
Add pose RMSD as a criterion
#2
ianscottknight
opened
1 year ago
1
Write a script to generate viewdock Chimera sessions from docking job results
#1
ianscottknight
opened
1 year ago
1