ReliaSolve cctbx_project issues

ReliaSolve / 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 3 months ago
9
Undowser2

#286 russell-taylor closed 2 months ago
6
Retrofit Reduce2 to use the same approach to call probe2 that is used in clashcore2

#285 russell-taylor closed 3 months ago
0
Reduce2 should remove all but the model_id from the output when one is selected

#284 russell-taylor closed 3 months ago
1
Be able to turn on and off alternates in probe2 Kinemage

#283 russell-taylor closed 5 months ago
7
How to handle setting a time limit on reduce2 when harnessed from Phenix?

#282 russell-taylor opened 6 months ago
0
Raise Sorry() when molprobity.reduce is run on mmCIF file

#281 russell-taylor closed 7 months ago
1
By default, reduce2 writing both text and model file to .cif when open a .cif input file

#280 russell-taylor closed 7 months ago
1
7k00 fails to run to completion due to AttributeError

#279 russell-taylor opened 7 months ago
2
Reduce2 run in 5NLQ produces conflicting angle restraints

#278 russell-taylor closed 7 months ago
3
Nigel reports test failure after changes

#277 russell-taylor closed 8 months ago
5
Check probe2 time running on 3kz4 and on Tom's input file.

#276 russell-taylor closed 8 months ago
1
Reduce2 now requires Phenix phaser to run

#275 russell-taylor closed 5 months ago
3
Why do we ever get worse Mover values in comparisons?

#274 russell-taylor closed 9 months ago
1
Add a feature that puts out the Phantom Hydrogens in the output model

#273 russell-taylor opened 10 months ago
0
Consider caching only dots outside of excluded atoms on a per-coarse-location basis for Movers

#272 russell-taylor closed 11 months ago
0
Consider adding bonded neighbor to hydrogen rotators

#271 russell-taylor closed 11 months ago
2
Select vertex cut based on relative total work

#270 russell-taylor opened 11 months 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 10 months 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 12 months 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 3 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