Commits · 3ddfa1047cbed728d0a682d8f8b6c4ca9c057b88 · schwede / openstructure · GitLab

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Aug 13, 2018
- Ensure that RuleBasedProcessor is never created with a None/NULL library. · cdb30491
  Gerardo Tauriello authored 6 years ago
  
  cdb30491
- Fixed memory leak in CompoundLib. · 0cd48003
  Gerardo Tauriello authored 6 years ago
  
  0cd48003
Feb 22, 2018
- fix: SCHWED-3126 Successful compilation and pymod import · c7622c5e
  Rafal Gumienny authored 7 years ago
  
  c7622c5e
- chore: SCHWED-3126 Move nonstandard to mol.alg · dab53b86
  Rafal Gumienny authored 7 years ago
  
  dab53b86
Sep 25, 2016
- fix bugs in equal operators · ef6ffde9
  Studer Gabriel authored 8 years ago
  ef6ffde9
Jun 23, 2016
- speed up of ResidueNameToAminoAcid function · 54f551a0
  Studer Gabriel authored 8 years ago
  54f551a0
- fix bug, so the transform to upper case letters in the residue name has an actual effect · f0f58599
  Studer Gabriel authored 8 years ago
  
  f0f58599
Jun 08, 2016
- add functionality to convert residue names to AminoAcid enum · 0338fb57
  Studer Gabriel authored 8 years ago
  
  0338fb57
Feb 29, 2016
- CMake update to ensure that compunds lib copy is named 'compounds.chemlib' · b2ff583a
  Gerardo Tauriello authored 9 years ago
  
  b2ff583a
Feb 26, 2016
- Retrieve InChIs via FindCompound in C++ · b52e85cf
  Bienchen authored 9 years ago
  
  b52e85cf
- Also load InChI key into the compoundslib, ment to be machine readable · 71cffd9a
  Bienchen authored 9 years ago
  
  71cffd9a
- Added InChI to comoundslib, enabled name in compoundslib · dce93795
  Bienchen authored 9 years ago
  
  dce93795
- Added inchi to compound · ef0ad315
  Bienchen authored 9 years ago
  
  ef0ad315
- Added column inchi_code to the compoundslib · 5d552c42
  Bienchen authored 9 years ago
  
  5d552c42
Mar 02, 2015
- Revert "updated the dates in the copyright line of the headers" · 74ba924f
  Studer Gabriel authored 10 years ago
  74ba924f
- updated the dates in the copyright line of the headers · e77d08a6
  Studer Gabriel authored 10 years ago
  
  e77d08a6
Feb 12, 2015
- Revert "Added charges to compounds and their atoms in the compound_lib." · 0dab7264
  Studer Gabriel authored 10 years ago
  0dab7264
Dec 02, 2014
- fixed more doxygen documentation errors · 27b14b0c
  Andreas Schenk authored 10 years ago
  
  27b14b0c
Sep 17, 2014
- Fixed identity operator for compounds. · 23c0ca9a
  BIOPZ-Johner Niklaus authored 10 years ago
  
  23c0ca9a
- Fixed the compound name assignment in the compound library. · 22b056f9
  BIOPZ-Johner Niklaus authored 10 years ago
  
  22b056f9
- Added charges to compounds and their atoms in the compound_lib. · bf46ad1a
  BIOPZ-Johner Niklaus authored 10 years ago
  
  bf46ad1a
Sep 06, 2013
- fix rule-based conop with strict_hydrogens=false · 8fc60a0c
  Marco Biasini authored 11 years ago
  
  8fc60a0c
Aug 23, 2013
- removed unused variables and added static cast to silence warnings · 5b9c3a02
  Andreas Schenk authored 11 years ago
  
  5b9c3a02
Aug 09, 2013
- set assign_torsions to true by default · 74c636ad
  Marco Biasini authored 11 years ago
  74c636ad
Jul 29, 2013
- improve GuessAtomElement · d7882129
  Marco Biasini authored 11 years ago
  d7882129
- fix quack-typing for residues with element-less atoms · f18f0cb0
  Marco Biasini authored 11 years ago
  
  f18f0cb0
Jul 13, 2013
- improve GuessAtomElement · b74455df
  Marco Biasini authored 11 years ago
  b74455df
- fix quack-typing for residues with element-less atoms · 41fe947e
  Marco Biasini authored 11 years ago
  
  41fe947e
Jun 13, 2013
- fixed some incomplete ctor initialization lists · 7b506cd1
  Andreas Schenk authored 11 years ago
  
  7b506cd1
Jun 07, 2013
- Properly check, whether requested compound is valid. · 3f99da71
  Gabriel Studer authored 11 years ago
  3f99da71
May 30, 2013
- sorry · 1a3198d2
  Gabriel Studer authored 11 years ago
  
  1a3198d2
- nicify IsResidueComplete function · 8a4bc5f0
  Gabriel Studer authored 11 years ago
  
  8a4bc5f0
May 27, 2013
- corrected stupid error · 5647127f
  Gabriel Studer authored 11 years ago
  
  5647127f
- added checker function for residue completeness in compound lib. · 3eba172e
  Gabriel Studer authored 11 years ago
  3eba172e
- start search for alternative names from beginning · 2d490c5f
  Marco Biasini authored 11 years ago
  
  2d490c5f
May 22, 2013
- correctly place quotes · fcf21a9a
  Marco Biasini authored 11 years ago
  
  fcf21a9a
May 14, 2013
- add proper visibility to declarations · 422c5184
  Marco Biasini authored 12 years ago
  
  422c5184
- silence warning · 6db9fff7
  Marco Biasini authored 12 years ago
  
  6db9fff7
May 09, 2013
- reorder initialiser list · 572b5113
  Marco Biasini authored 12 years ago
  
  572b5113
Apr 01, 2013
- removed AtomsBegin/End, ResiduesBegin/End from entity · b41397e8
  Marco Biasini authored 12 years ago
  b41397e8