xchem XChemExplorer issues

xchem / XChemExplorer

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Fix for jobs stopped by removed dependency

#427 ConorFWild closed 1 week ago
0
Fix for HKLIN and XYZIN issue in refmac refinement

#426 Daren-fearon closed 4 months ago
0
Improve SLURM User Experience

#425 garryod closed 5 months ago
0
A quick fix for when these parameters are empty

#424 ConorFWild closed 6 months ago
0
Numerous updates & fixes

#423 garryod closed 7 months ago
0
Pandda2exportonfitted

#422 ConorFWild closed 6 months ago
0
Pandda2runfix

#421 ConorFWild closed 1 year ago
1
Remove PBS Shebangs from SGE jobs

#420 garryod closed 1 year ago
0
Update XChemMain.py

#419 CTomlinson-dls closed 1 year ago
0
Fix UDC default setting

#418 garryod closed 2 years ago
1
v1.9.4 (10/10/2022)

#417 tkrojer closed 2 years ago
0
v1.9.3 (29/06/2022)

#416 tkrojer closed 2 years ago
0
v1.9.2 (28/06/2022)

#415 tkrojer closed 2 years ago
0
v1.9.1 (16/06/2022)

#414 tkrojer closed 2 years ago
0
v1.9.0 (22/04/2022)

#413 tkrojer closed 2 years ago
0
Adding json to mmcif files as part as deposition

#412 TJGorrie opened 2 years ago
0
v1.8.2 (20/01/2022)

#411 tkrojer closed 2 years ago
0
Multiple Compound Code Functionality

#410 TJGorrie opened 3 years ago
1
v1.7.36 (13/10/2021)

#409 tkrojer closed 3 years ago
0
v1.7.35 (13/10/2021)

#408 tkrojer closed 3 years ago
0
Space group and unit cell dimensions not available when using dials

#407 Daren-fearon closed 3 years ago
1
XCE Cannot differentiate when between autoproc runs when selecting data processing

#406 Daren-fearon closed 3 years ago
1
Ligand PNG generation failing

#405 Daren-fearon opened 3 years ago
0
v1.7.34 (25/06/2021)

#404 tkrojer closed 3 years ago
0
Different restraint/coordinate files in model building and pandda directories

#403 Daren-fearon opened 3 years ago
0
Putative patch set for bzip2 compressed mmCIF

#402 reskyner closed 3 years ago
0
Expanded data processing tables

#401 Daren-fearon opened 3 years ago
0
Unzipping mmcifs from DIALS

#400 Daren-fearon opened 3 years ago
1
pdbx_audit_support categories now required for PDB deposition but not included in XCE

#399 Daren-fearon closed 2 years ago
1
v1.7.33 (02/02/2021)

#398 tkrojer closed 3 years ago
0
v1.7.33 (02/02/2021)

#397 tkrojer closed 3 years ago
1
v1.7.33 (02/02/2021)

#396 tkrojer closed 3 years ago
1
v1.7.32 (24/01/2021)

#395 tkrojer closed 3 years ago
0
v1.7.31 (20/01/2021)

#394 tkrojer closed 3 years ago
0
v1.7.30 (17/12/2020)

#393 tkrojer closed 3 years ago
0
v1.7.29 (09/12/2020)

#392 tkrojer closed 3 years ago
0
working with multiple ligands

#391 tkrojer closed 2 years ago
1
v1.7.28 (25/11/2020)

#390 tkrojer closed 4 years ago
0
v1.7.27 (24/11/2020)

#389 tkrojer closed 4 years ago
0
v1.7.26 (12/11/2020)

#388 tkrojer closed 4 years ago
0
v1.7.25 (11/11/2020)

#387 tkrojer closed 4 years ago
0
v1.7.24 (02/11/2020)

#386 tkrojer closed 4 years ago
0
v1.7.23 (02/11/2020)

#385 tkrojer closed 4 years ago
0
v1.7.22 (28/10/2020)

#384 tkrojer closed 4 years ago
0
v1.7.21 (19/10/2020)

#383 tkrojer closed 4 years ago
0
v1.7.20 (16/10/2020)

#382 tkrojer closed 4 years ago
0
v1.7.19 (12/10/2020)

#381 tkrojer closed 4 years ago
0
v1.7.18 (12/10/2020)

#380 tkrojer closed 4 years ago
0
v1.7.17 (09/10/2020)

#379 tkrojer closed 4 years ago
0
v1.7.16 (08/10/2020)

#378 tkrojer closed 4 years ago
0