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CBDD
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openduck
Open-source DUck (Dynamic Undocking)
http://www.ub.edu/bl/undocking/
Apache License 2.0
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Metal coordination
#28
AlvaroSmorras
closed
1 month ago
1
Integration between 'single ligand' and 'batch' updates
#27
AlvaroSmorras
opened
4 months ago
0
Fix mistake to correctly specify custom_forcefield via yaml
#26
simonbray
closed
5 months ago
0
Add `--custom-forcefield` flag to allow parameterisation of cofactors
#25
simonbray
closed
5 months ago
3
bugfixes
#24
AlvaroSmorras
closed
5 months ago
0
waters_to_retain naming scheme and warning
#23
AlvaroSmorras
closed
5 months ago
0
How to sync in the OpenEye license?
#22
ghost
closed
5 months ago
1
Fix regex bug for deleting unwanted files
#21
simonbray
closed
8 months ago
0
Bugfix: check if LIG_TARGET var is set before copying working dir there
#20
simonbray
closed
9 months ago
0
Add `--local-minimization` flag
#19
simonbray
closed
8 months ago
2
Update openduck.py
#18
AlvaroSmorras
closed
11 months ago
0
Steering water bridges
#17
AlvaroSmorras
closed
11 months ago
1
Resume mode
#16
AlvaroSmorras
closed
1 year ago
0
Tidy mode
#15
AlvaroSmorras
closed
1 year ago
0
sqm problems when batch preparing
#14
AlvaroSmorras
closed
1 year ago
0
Fix wrongly-renamed parametrize import
#13
simonbray
closed
1 year ago
2
Tests and yaml templates
#12
AlvaroSmorras
closed
1 year ago
1
Some changes to setup.py; proofreading CLI and README
#11
simonbray
closed
1 year ago
0
Add sdwriter.close() to fix_ligand() function
#10
simonbray
closed
1 year ago
0
Merge of scripts & some bugfixing
#9
AlvaroSmorras
closed
1 year ago
9
Cleanup intermediary files better
#8
simonbray
closed
1 year ago
3
Add fix_ligand flag to prepare_sys_for_amber scripts
#7
simonbray
closed
1 year ago
2
scripts to keep
#6
AlvaroSmorras
closed
7 months ago
3
added sdf output for duck_report, taken from prepared ligand.pdb
#5
AlvaroSmorras
closed
1 year ago
0
Templating
#4
AlvaroSmorras
closed
1 year ago
1
Add waters_to_retain as command line argument
#3
simonbray
closed
1 year ago
1
Various changes from my fork
#2
simonbray
closed
1 year ago
3
OpenDUck improvements
#1
simonbray
opened
1 year ago
4