issues
search
nelse003
/
exhaustive_search
Testing exhaustive search algorithms for crystallographic occupancy refinement and surrounding problems
0
stars
0
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Scaling leads to non-matching indices in Simulate_experimental_data.py
#40
nelse003
closed
6 years ago
1
Run exhaustive search code/refinement on cases without pandda outlier
#39
nelse003
opened
6 years ago
0
Check minima over a range of buffer sizes for grid generation
#38
nelse003
opened
6 years ago
0
Run exhaustive search code with |fo-fc| being calculated across whole map
#37
nelse003
opened
6 years ago
0
Run occupancy code with ligand placed in area where no evidence is given for ligand
#36
nelse003
opened
6 years ago
0
Run code with exactly the same model across multiple mtz files
#35
nelse003
closed
6 years ago
1
Show points that are being minimised for |Fo-Fc| as a Mask
#34
nelse003
opened
6 years ago
0
Vary the B factor of all selected atoms and not just the ligand?
#33
nelse003
opened
6 years ago
1
Plot that shows change in occupancy between refinement & exhaustive search
#32
nelse003
closed
6 years ago
2
Check all processed data are included
#31
nelse003
closed
6 years ago
1
NUDT7A Copy atoms for second ligand and process to histogram
#30
nelse003
closed
6 years ago
5
Process NUDT22 Files that have refinement with occ=1.0
#29
nelse003
closed
6 years ago
1
NUDT22A-x0999 Refinement only detecting bound states
#28
nelse003
closed
6 years ago
6
Handle cases where only bound/ ground state found
#27
nelse003
closed
6 years ago
1
Repeating Exhaustive search: Submit each structure as a seperate qsub job in a qsub array
#26
nelse003
opened
6 years ago
0
Pandda_site_lig_chain is empty
#25
nelse003
closed
6 years ago
1
Develop ways to loop over more than two ligands
#24
nelse003
opened
6 years ago
0
Reorder date in log file
#23
nelse003
closed
6 years ago
1
Bring in relevant repeat soak code that is needed for plotting histogram
#22
nelse003
opened
6 years ago
0
Code fails @ NUDT7A -x1746
#21
nelse003
closed
6 years ago
1
Two copies of the ligand: NUDT7A-x0299
#20
nelse003
closed
6 years ago
6
Simulated fo-fc (from fc-fc) mtz tests
#19
nelse003
closed
6 years ago
2
Logging output of errors/ info to seperate logs
#18
nelse003
closed
6 years ago
1
Clean up logging messages
#17
nelse003
closed
6 years ago
1
Select occupancy code errors with higher number of consitent altlocs
#16
nelse003
closed
6 years ago
1
Add parameters that are called to the log file
#15
nelse003
closed
6 years ago
1
Occupancy group
#14
nelse003
closed
6 years ago
1
Reorganise code into current and old in folder
#13
nelse003
closed
6 years ago
0
Check whether raise warning is valid method
#12
nelse003
closed
6 years ago
1
Add docstring to all functions
#11
nelse003
opened
6 years ago
2
Remove redudnatn code from select_hierarchies.py
#10
nelse003
closed
6 years ago
1
Parameter handling using master phil
#9
nelse003
closed
6 years ago
2
Add Logging instead of print statements
#8
nelse003
closed
6 years ago
3
Unit tests for exhaustive search
#7
nelse003
opened
6 years ago
3
Scatter plot doesn't run whilst in qsub
#6
nelse003
closed
6 years ago
1
Apply post exhaustive search algorithm refinement with RMSD check
#5
nelse003
opened
6 years ago
0
Write PDB file from minima of exhaustive search
#4
nelse003
closed
6 years ago
1
Run refinement after exhaustive search
#3
nelse003
closed
6 years ago
1
Remove redudnant code from select_occuancy_groups
#2
nelse003
closed
6 years ago
1
Parallelisation in master
#1
nelse003
closed
6 years ago
0
Previous