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drewnutt
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open_combind
Open-source docking pipeline leveraging pairwise statistics
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max_posterior fix for single ligand
#40
drewnutt
closed
2 months ago
0
Update CI.yaml
#39
drewnutt
closed
2 months ago
0
How to featurize docking poses from already docked result files to use Open-ComBind?
#38
Sowmya-R-Krishnan
opened
3 months ago
1
Open-ComBind Defaults, CLI, and Documentation
#37
drewnutt
closed
7 months ago
1
Parallel IFP
#36
drewnutt
closed
8 months ago
1
Add support for using other docking methods
#35
drewnutt
closed
8 months ago
1
Gunzip agnostic
#34
drewnutt
closed
8 months ago
1
Update MCSS calculation
#33
drewnutt
closed
8 months ago
1
Bugfix with non-gzip ligand write
#32
drewnutt
closed
9 months ago
1
Minimal change to get pip install to work
#31
dkoes
closed
9 months ago
0
issues with toml preventing CLI
#30
drewnutt
closed
9 months ago
0
Fix build issues with ReadTheDocs
#29
drewnutt
closed
10 months ago
1
User configurable directories of data
#28
drewnutt
closed
10 months ago
0
Fixing ground truth structures
#27
drewnutt
closed
10 months ago
0
Fixing CLI
#26
drewnutt
closed
10 months ago
0
PyMol alignment
#25
drewnutt
closed
1 year ago
1
Variable number of helpers for benchmarking
#24
drewnutt
closed
1 year ago
0
exposing the pose prediction score
#23
drewnutt
closed
1 year ago
0
Specified number of helper ligands
#22
drewnutt
closed
1 year ago
0
Added Documentation
#21
drewnutt
closed
1 year ago
0
bugfix
#20
drewnutt
closed
1 year ago
0
Fixes Memory/Runtime issues with MCSS calculations
#19
drewnutt
closed
1 year ago
0
Calculate the std dev of several DensityEstimates
#18
drewnutt
closed
1 year ago
0
Update tests for CI
#17
drewnutt
closed
1 year ago
0
Visualization of IFP
#16
drewnutt
closed
1 year ago
0
MCSS parallelize reduce memory
#15
drewnutt
closed
1 year ago
0
Pymol scripts now work with Open-Combind
#14
drewnutt
closed
1 year ago
0
Protonation and Alignment
#13
drewnutt
closed
1 year ago
1
Docked pose filtering and custom atom typing
#12
drewnutt
closed
1 year ago
0
salt bridge fixes
#11
drewnutt
closed
1 year ago
0
amidine can be next to any C
#10
drewnutt
closed
1 year ago
0
bugfix and merge halogens in subMol
#9
drewnutt
closed
1 year ago
0
Proper reference to custom atom type
#8
drewnutt
closed
1 year ago
0
MCSS Fix and Update Docking parameters
#7
drewnutt
closed
1 year ago
0
Create a useful command line interface for performing docking
#6
drewnutt
closed
1 year ago
0
Update ligprocess
#5
drewnutt
closed
1 year ago
0
Update ligprocess
#4
drewnutt
closed
1 year ago
0
Update ligprocess
#3
drewnutt
closed
1 year ago
1
Build CLI
#2
drewnutt
closed
1 year ago
1
Struct process
#1
drewnutt
closed
2 years ago
0