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46 Open 235 Closed
46 Open 235 Closed
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Issues list

Can we convert KiNG to Javascript using SwingJS?
#287 opened Apr 9, 2024 by russell-taylor
@russell-taylor
9
How to handle setting a time limit on reduce2 when harnessed from Phenix?
#282 opened Jan 2, 2024 by russell-taylor
@russell-taylor
7k00 fails to run to completion due to AttributeError
#279 opened Dec 12, 2023 by russell-taylor
2
Add a feature that puts out the Phantom Hydrogens in the output model
#273 opened Sep 5, 2023 by russell-taylor
Select vertex cut based on relative total work
#270 opened Aug 21, 2023 by russell-taylor
@russell-taylor
Improve H placements vs. Reduce in 3boy
#263 opened Jul 20, 2023 by russell-taylor
@russell-taylor
4
Hydrogens added in 1brf that should not be
#256 opened Jun 30, 2023 by russell-taylor
@russell-taylor
4
Check both collision directions for Reduce2
#253 opened Jun 22, 2023 by russell-taylor
Missing hydrogens on C5' C in 4fen?
#243 opened May 30, 2023 by russell-taylor
@russell-taylor
9
Hydrogen orientations differ slightly between Reduce and Reduce2
#242 opened May 30, 2023 by russell-taylor
@russell-taylor
Difference in surface area probe vs. probe2
#240 opened Apr 11, 2023 by russell-taylor
Look into D vs. H behavior
#239 opened Apr 5, 2023 by russell-taylor
@russell-taylor
2
Fix behavior of HIS N acceptors in probe
#230 opened Feb 15, 2023 by russell-taylor
Why don't we get hydrogens on NCOs in 4fen with original reduce?
#226 opened Dec 18, 2022 by russell-taylor
@russell-taylor
Fix reporting of before/after to remove positional bias
#217 opened Sep 2, 2022 by russell-taylor
@russell-taylor
Additional regression test cases for Probe2
#212 opened Aug 14, 2022 by russell-taylor
@russell-taylor
When doing "both" with "water" and "not water" on a multi-model file
#205 opened Jul 12, 2022 by russell-taylor
@russell-taylor
Half collisions in 3wrp for overlapping Oxygens
#193 opened Apr 28, 2022 by russell-taylor
@russell-taylor
Ensure that the keep_unselected_atoms Phil parameter is working in Probe2
#191 opened Apr 27, 2022 by russell-taylor
@russell-taylor
5
Found files that are slow to optimize in Reduce2
#188 opened Apr 20, 2022 by russell-taylor
@russell-taylor
23
Use Phantom Hydrogen Oxygen bonding and non-acceptor excluders for Phantom Hydrogens
#183 opened Apr 7, 2022 by russell-taylor
@russell-taylor
Check use of WaterBcutoff parameter in Reduce
#181 opened Apr 4, 2022 by russell-taylor
@russell-taylor
3
Fixup ionic bond handling
#177 opened Mar 29, 2022 by russell-taylor
@russell-taylor
Determine or make CCTBX selection equivalents to Probe
#152 opened Oct 19, 2021 by russell-taylor
@russell-taylor
Port probescore_ligand.py in mmtbx/programs to use Probe2
#148 opened Oct 4, 2021 by russell-taylor
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