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ReliaSolve
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cctbx_project
Computational Crystallography Toolbox
https://cctbx.github.io
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Can we convert KiNG to Javascript using SwingJS?
#287
russell-taylor
opened
7 months ago
9
Undowser2
#286
russell-taylor
closed
6 months ago
6
Retrofit Reduce2 to use the same approach to call probe2 that is used in clashcore2
#285
russell-taylor
closed
7 months ago
0
Reduce2 should remove all but the model_id from the output when one is selected
#284
russell-taylor
closed
6 months ago
1
Be able to turn on and off alternates in probe2 Kinemage
#283
russell-taylor
closed
9 months ago
7
How to handle setting a time limit on reduce2 when harnessed from Phenix?
#282
russell-taylor
opened
10 months ago
0
Raise Sorry() when molprobity.reduce is run on mmCIF file
#281
russell-taylor
closed
10 months ago
1
By default, reduce2 writing both text and model file to .cif when open a .cif input file
#280
russell-taylor
closed
11 months ago
1
7k00 fails to run to completion due to AttributeError
#279
russell-taylor
opened
11 months ago
2
Reduce2 run in 5NLQ produces conflicting angle restraints
#278
russell-taylor
closed
11 months ago
3
Nigel reports test failure after changes
#277
russell-taylor
closed
11 months ago
5
Check probe2 time running on 3kz4 and on Tom's input file.
#276
russell-taylor
closed
11 months ago
1
Reduce2 now requires Phenix phaser to run
#275
russell-taylor
closed
9 months ago
3
Why do we ever get worse Mover values in comparisons?
#274
russell-taylor
closed
1 year ago
1
Add a feature that puts out the Phantom Hydrogens in the output model
#273
russell-taylor
opened
1 year ago
0
Consider caching only dots outside of excluded atoms on a per-coarse-location basis for Movers
#272
russell-taylor
closed
1 year ago
0
Consider adding bonded neighbor to hydrogen rotators
#271
russell-taylor
closed
1 year ago
2
Select vertex cut based on relative total work
#270
russell-taylor
opened
1 year ago
0
1XSO NH3Rotator 0 'B' B LYS 3 has lower value in Reduce2
#269
russell-taylor
closed
1 year ago
3
1XSO SingleHydrogenRotator 0 'B' B BSER 100 much better in Reduce
#268
russell-taylor
closed
1 year ago
1
Produce README.md in mmtbx/reduce
#267
russell-taylor
closed
1 year ago
0
Why is NAG shown in blue in 3vyk even though other HET groups are red?
#266
russell-taylor
closed
1 year ago
1
New bug in old Reduce and different behavior in Reduce2
#265
russell-taylor
closed
1 year ago
3
Enable hydrogen bonding with negative ions
#264
russell-taylor
closed
1 year ago
3
Improve H placements vs. Reduce in 3boy
#263
russell-taylor
opened
1 year ago
4
Consider "removed" as a potential state for single-hydrogen rotators
#262
russell-taylor
closed
1 year ago
2
Reduce2 Flipkins are not showing non-protein links
#261
russell-taylor
closed
1 year ago
2
Command-line option to limit the size of Cliques that will be globally optimized
#260
russell-taylor
closed
1 year ago
2
Check recursive behavior of clique optimization
#259
russell-taylor
closed
1 year ago
1
Fix FastOptimizer error turned up by testing and add regression test
#258
russell-taylor
closed
1 year ago
1
Behavior of ACT
#257
russell-taylor
closed
1 year ago
5
Hydrogens added in 1brf that should not be
#256
russell-taylor
opened
1 year ago
4
Turn off 2->1 collision display by default in Flipkins
#255
russell-taylor
closed
1 year ago
1
Reduce2 should have a neighbor length of 4
#254
russell-taylor
closed
1 year ago
2
Check both collision directions for Reduce2
#253
russell-taylor
opened
1 year ago
0
Make Flipkins and comparisons use neighbor depth match the Reduce2 internal use value
#252
russell-taylor
closed
1 year ago
1
Getting nonzero scores for single-hydrogen rotator that should have no contacts
#251
russell-taylor
closed
1 year ago
3
Better specification of single-hydrogen rotator initial rotation
#250
russell-taylor
closed
1 year ago
1
Remove the preference orientation for SingleHydrogenRotators in Reduce2
#249
russell-taylor
closed
1 year ago
0
Fix probe vs. reduce dot gap calculation discrepancy
#248
russell-taylor
closed
1 year ago
3
Check how many PDB files fail
#247
russell-taylor
closed
1 year ago
2
Throw a Sorry when we don't have enough restraints information during Hydrogen placement
#246
russell-taylor
closed
1 year ago
3
New models to test Reduce2 on
#245
russell-taylor
closed
1 year ago
7
How to handle NH3 rotators on NCO?
#244
russell-taylor
closed
1 year ago
4
Missing hydrogens on C5' C in 4fen?
#243
russell-taylor
opened
1 year ago
9
Hydrogen orientations differ slightly between Reduce and Reduce2
#242
russell-taylor
opened
1 year ago
0
Non-placed hydrogens
#241
russell-taylor
closed
7 months ago
4
Difference in surface area probe vs. probe2
#240
russell-taylor
opened
1 year ago
0
Look into D vs. H behavior
#239
russell-taylor
opened
1 year ago
2
Why is AromaticMethylRotator set to 91 degrees in 4FEN?
#238
russell-taylor
closed
1 year ago
2
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