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22 Open 9 Closed
22 Open 9 Closed
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Issues list

top_poses.py not executing code bug Something isn't working
#34 opened May 4, 2023 by baltruke
@ianscottknight @btingle
4
Undocked molecules despite complete OUTDOCK bug Something isn't working
#32 opened Apr 5, 2023 by gregorpatof
@ianscottknight
2
Generate statistical analysis graph for retro docking enhancement New feature or request
#31 opened Apr 4, 2023 by gregorpatof
@gregorpatof @ianscottknight
Dockopt treats protomers/tautormers as separate unique molecules when calculating enrichment bug Something isn't working
#30 opened Apr 4, 2023 by svigneron
@ianscottknight
4
Allow DockOpt criterion to be a mixture of multiple extant criteria enhancement New feature or request
#29 opened Mar 29, 2023 by ianscottknight
@ianscottknight
1
DockOpt-issued docking jobs occasionally run out of memory bug Something isn't working
#28 opened Mar 29, 2023 by ianscottknight
@ianscottknight
1
add topics documentation Improvements or additions to documentation
#27 opened Mar 19, 2023 by Beliavsky
@ianscottknight
List of bugs that I can found using pydock3 dockopt & comments bug Something isn't working
#26 opened Dec 15, 2022 by cbedart
@ianscottknight
2
Add pydock3 command for making visualizations of extant retrodock job results enhancement New feature or request
#25 opened Dec 2, 2022 by ianscottknight
@ianscottknight
1
Improve DockOpt report visualizations by standardizing color and ordering enhancement New feature or request
#24 opened Dec 2, 2022 by ianscottknight
@ianscottknight
Add enrichment plots of local minima to DockOpt job report enhancement New feature or request
#22 opened Dec 2, 2022 by ianscottknight
@ianscottknight
1
Add option to submit DockOpt jobs through a job scheduler enhancement New feature or request
#21 opened Nov 23, 2022 by ianscottknight
@ianscottknight
1
Add the ability to build a DB2 file representing a single specific pose enhancement New feature or request
#20 opened Nov 21, 2022 by ianscottknight
@ianscottknight
Add support for .smi file as input molecules to DockOpt enhancement New feature or request
#18 opened Nov 19, 2022 by ianscottknight
@ianscottknight
2
Add validation of input molecules for DockOpt enhancement New feature or request
#17 opened Nov 19, 2022 by ianscottknight
@ianscottknight
1
Add tarting optimization to DockOpt enhancement New feature or request
#15 opened Nov 12, 2022 by ianscottknight
@gregorpatof @ianscottknight
3
Implement test(s) for DockOpt test Automated testing
#14 opened Nov 12, 2022 by ianscottknight
@ianscottknight
Add ability to run DockOpt without a job scheduler enhancement New feature or request
#13 opened Nov 12, 2022 by ianscottknight
@ianscottknight
Add CHANGELOG.md for tracking official pydock3 versions documentation Improvements or additions to documentation
#4 opened Nov 7, 2022 by ianscottknight
@ianscottknight
Parametrize DOCK version enhancement New feature or request
#3 opened Nov 7, 2022 by ianscottknight
@ianscottknight
Add pose RMSD as a criterion enhancement New feature or request
#2 opened Nov 7, 2022 by ianscottknight
@ianscottknight
1
Write a script to generate viewdock Chimera sessions from docking job results enhancement New feature or request
#1 opened Nov 7, 2022 by ianscottknight
@ianscottknight
1
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