Nice

Workflow runs for Nice

• Add allow for changing charges (#408)

  completed successfully:
  Nice#122:Commit91c3ef1pushedbybieniekmateusz
  master

  Jun 1, 202612s
  More actions for workflow run 122

• hardcode ruff 0.15.15

  completed successfully:
  Nice#121:Commite6ed953pushedbybieniekmateusz
  add-allow-for-changing-charges

  Jun 1, 202615s
  More actions for workflow run 121

• ruff 0.15.15

  completed successfully:
  Nice#120:Commit5477240pushedbybieniekmateusz
  add-allow-for-changing-charges

  Jun 1, 202617s
  More actions for workflow run 120

• ruff

  failed:
  Nice#119:Commit7c6231fpushedbybieniekmateusz
  add-allow-for-changing-charges

  Jun 1, 202613s
  More actions for workflow run 119

• Warning when the net charges are changing across the molecule rather …

  failed:
  Nice#118:Commit61f9279pushedbybieniekmateusz
  add-allow-for-changing-charges

  Jun 1, 202613s
  More actions for workflow run 118

• Nicer logging of net partial charges.

  failed:
  Nice#117:Commitd0b3fbbpushedbybieniekmateusz
  nice-nicer-logging

  May 15, 202612s
  More actions for workflow run 117

• Pass cli number of target conformers to the conformer generator (#406)

  completed successfully:
  Nice#116:Commitd9129b4pushedbybieniekmateusz
  master

  Jan 29, 202614s
  More actions for workflow run 116

• Pass cli number of target conformers to the conformer generator

  completed successfully:
  Nice#115:Commit27c3b45pushedbybieniekmateusz
  add-fitting-parameters-sampling-simple

  Jan 29, 202610s
  More actions for workflow run 115

• Add basic stereochemistry via dihedrals (#404)

  completed successfully:
  Nice#114:Commit23a53cbpushedbybieniekmateusz
  add-fitting-parameters-sampling-simple

  Jan 29, 202615s
  More actions for workflow run 114

• expose the modules.fit argument for the target number of conformers

  completed successfully:
  Nice#113:Commit2c4b767pushedbybieniekmateusz
  add-fitting-parameters-sampling

  Jan 28, 202614s
  More actions for workflow run 113

• Add basic stereochemistry via dihedrals (#404)

  completed successfully:
  Nice#112:Commit23a53cbpushedbybieniekmateusz
  master

  Jan 13, 202617s
  More actions for workflow run 112

• When dihedral cannot be calculated, by default we assume a mismatch. …

  completed successfully:
  Nice#111:Commitc09628cpushedbybieniekmateusz
  add-basic-stereochemistry-via-dihedrals

  Dec 22, 202511s
  More actions for workflow run 111

• Retiring Python 3.9

  completed successfully:
  Nice#110:Commitf634d6apushedbybieniekmateusz
  add-basic-stereochemistry-via-dihedrals

  Dec 18, 202516s
  More actions for workflow run 110

• Relaxing RMDSD (new numpy?)

  completed successfully:
  Nice#109:Commitd7e3145pushedbybieniekmateusz
  add-basic-stereochemistry-via-dihedrals

  Dec 18, 202511s
  More actions for workflow run 109

• Relaxing RMDSD (new numpy?)

  completed successfully:
  Nice#108:Commitd7e3145pushedbybieniekmateusz
  add-rdkit-mcs-with-stereochemistry-on-by-default

  Dec 18, 202514s
  More actions for workflow run 108

• First implementation of dihedrals check on the chiral atoms to ensure…

  completed successfully:
  Nice#107:Commita7d7cd7pushedbybieniekmateusz
  add-rdkit-mcs-with-stereochemistry-on-by-default

  Dec 18, 202511s
  More actions for workflow run 107

• Ligand will always have an RDKit molecule representation now.

  completed successfully:
  Nice#106:Commita66e8efpushedbybieniekmateusz
  add-rdkit-mcs-with-stereochemistry-on-by-default

  Dec 17, 202521s
  More actions for workflow run 106

• ruff

  completed successfully:
  Nice#105:Commitda62903pushedbybieniekmateusz
  add-rdkit-mcs-with-stereochemistry-on-by-default

  Dec 12, 202513s
  More actions for workflow run 105

• Initial implementation of the RDKit MCS in TIES. This brings the ster…

  failed:
  Nice#104:Commit46fb1b6pushedbybieniekmateusz
  add-rdkit-mcs-with-stereochemistry-on-by-default

  Dec 12, 202512s
  More actions for workflow run 104

• Add indices for the basic ligand map (#403)

  completed successfully:
  Nice#103:Commit28e8784pushedbybieniekmateusz
  master

  Nov 8, 202511s
  More actions for workflow run 103

• Add indices for the basic ligand map

  completed successfully:
  Nice#102:Commitbae1b78pushedbybieniekmateusz
  fix-basic-map-behaviour

  Nov 8, 202515s
  More actions for workflow run 102

• Merge pull request #402 from UCL-CCS/docs-simple-mention-ecosystem-sdf

  completed successfully:
  Nice#101:Commit8b66fdapushedbybieniekmateusz
  master

  Sep 30, 202512s
  More actions for workflow run 101

• Simple docs extension

  completed successfully:
  Nice#100:Commitf0da7f2pushedbybieniekmateusz
  docs-simple-mention-ecosystem-sdf

  Sep 30, 202515s
  More actions for workflow run 100

• Mentioning the modules

  completed successfully:
  Nice#99:Commit223ee7apushedbybieniekmateusz
  master

  Sep 30, 202515s
  More actions for workflow run 99

• Merge pull request #401 from UCL-CCS/fix-ditching-old-ties-version

  completed successfully:
  Nice#98:Commitf0b1626pushedbybieniekmateusz
  v3.0.0

  Sep 30, 202515s
  More actions for workflow run 98