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ReliaSolve
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cctbx_project
Computational Crystallography Toolbox
https://cctbx.github.io
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Additional check before adding Aromatic Methyl rotator
#237
russell-taylor
closed
1 year ago
2
Command-line option to allow Methyl rotations
#236
russell-taylor
closed
1 year ago
1
Missing alt labels in FlipKins
#235
russell-taylor
closed
1 year ago
1
Clarify the purpose of the description file in reduce2 failure output
#234
russell-taylor
closed
1 year ago
1
Clashes between HE1 HIS B 19 and water on Flipkin
#233
russell-taylor
closed
1 year ago
1
7c31 A THR 44 CG2 hydrogens not rotated out of the way in reduce2
#232
russell-taylor
closed
1 year ago
4
Why are the Cu bonds missing in 1xso when the Zn bonds are present?
#231
russell-taylor
closed
1 year ago
1
Fix behavior of HIS N acceptors in probe
#230
russell-taylor
opened
1 year ago
0
Verify correct behavior of Reduce and Flipkins
#229
russell-taylor
closed
1 year ago
3
Flipkins for 3-hydrogen bonds that have only two possible states
#228
russell-taylor
closed
1 year ago
1
See if Hydrogens are reversed on the ASN and GLN Amide flips
#227
russell-taylor
closed
1 year ago
6
Why don't we get hydrogens on NCOs in 4fen with original reduce?
#226
russell-taylor
opened
1 year ago
0
Consider also scoring touching atoms in Reduce2
#225
russell-taylor
closed
1 year ago
1
6vw1_fragment score worse in Reduce2 than in Reduce
#224
russell-taylor
closed
1 year ago
2
6t5h_fragment score worse in Reduce2 than in Reduce
#223
russell-taylor
closed
1 year ago
4
2mbw_fragment worse score in Reduce2 than in Reduce
#222
russell-taylor
closed
1 year ago
3
1crn worse score in Reduce2 than in Reduce
#221
russell-taylor
closed
7 months ago
7
Hydrogen rotator reports very different in Reduce and Reduce2
#220
russell-taylor
closed
1 year ago
1
Hydrogen rotator problems on 1bti for Reduce2
#219
russell-taylor
closed
1 year ago
2
Reduce2 regression testing script
#218
russell-taylor
closed
1 year ago
10
Fix reporting of before/after to remove positional bias
#217
russell-taylor
opened
2 years ago
0
Flip bias seems to be ignored during optimization
#216
russell-taylor
closed
2 years ago
1
Check coordinated clique flip states
#215
russell-taylor
closed
1 year ago
3
Keep giving the Hydrogens zero atom numbers in Reduce2
#214
russell-taylor
closed
1 year ago
2
Probe2 and Reduce2 use text-file-writing function
#213
russell-taylor
closed
2 years ago
2
Additional regression test cases for Probe2
#212
russell-taylor
opened
2 years ago
0
Consider what output Reduce2 should return from the Program Template
#211
russell-taylor
closed
1 year ago
1
Probe2 Program Template should return the dot information
#210
russell-taylor
closed
2 years ago
1
Reduce2 fails when running on 1jj2
#209
russell-taylor
closed
2 years ago
11
Can we store and load userdata records from PDB/CIF files for Reduce2 in CCTBX?
#208
russell-taylor
closed
2 years ago
2
Provide default output file names for probe2 and reduce2
#207
russell-taylor
closed
2 years ago
3
Add ignore_lack_of_explicit_hydrogens argument and add to the error report to set that if needed
#206
russell-taylor
closed
2 years ago
0
When doing "both" with "water" and "not water" on a multi-model file
#205
russell-taylor
opened
2 years ago
0
Contacts labeled 'x' in oo.pdb in third model
#204
russell-taylor
closed
2 years ago
2
Generate and run some examples of Phantom Hydrogen back-off distances
#203
russell-taylor
closed
2 years ago
0
Change Reduce2 minimum occupancy default to 0.02 to match Probe and Probe2
#202
russell-taylor
closed
2 years ago
0
Compatible conformations should check for the same model
#201
russell-taylor
closed
2 years ago
1
Skip atoms in different models in Reduce2
#200
russell-taylor
closed
2 years ago
1
Large differences in Probe vs. Probe2 for 1rrr.pdb
#199
russell-taylor
closed
2 years ago
3
Don't accept flips that are uncertain
#198
russell-taylor
closed
2 years ago
1
Add insertion codes to Reduce2 output
#197
russell-taylor
closed
2 years ago
1
Investigate flip behavior on 1xso
#196
russell-taylor
closed
1 year ago
8
Figure out what to do with output.file_name and output.filename in reduce2
#195
russell-taylor
closed
2 years ago
2
Probe2 differences in Fe_1brf_rubredoxin_0
#194
russell-taylor
closed
2 years ago
6
Half collisions in 3wrp for overlapping Oxygens
#193
russell-taylor
opened
2 years ago
0
Test -wat2wat behavior
#192
russell-taylor
closed
2 years ago
5
Ensure that the keep_unselected_atoms Phil parameter is working in Probe2
#191
russell-taylor
opened
2 years ago
5
Probe2 differences in Ca1exr_calmodulin_1
#190
russell-taylor
closed
2 years ago
7
Large score differences in 3wrp_reduced
#189
russell-taylor
closed
2 years ago
7
Found files that are slow to optimize in Reduce2
#188
russell-taylor
opened
2 years ago
22
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