Commits · master · jdurrant / autogrow4

06 Nov, 2020 2 commits
- Adding tests. · 1b47b3fe
  jdurrant authored Nov 05, 2020
  
  1b47b3fe
- Fixed bug in fragmenter_of_smi_mol.py · 4c45b0ca
  jdurrant authored Nov 05, 2020
  
  4c45b0ca
05 Oct, 2020 6 commits
- cleanup code · 1b5875c7
  jspiegel authored Oct 05, 2020
  
  1b5875c7
- Require MGL when score with NN1/NN2 · 1739c484
  jspiegel authored Oct 05, 2020
  
  1739c484
- remove extra whitespace; pylint · ebcda472
  jspiegel authored Oct 05, 2020
  
  ebcda472
- update autogrow version to 4.0.3 · 60fa4cee
  jspiegel authored Oct 05, 2020
  
  60fa4cee
- Update gypsum (v. 1.1.7) and changelog · 3bdb0ab4
  jspiegel authored Oct 05, 2020
  
  3bdb0ab4
- Correct conversion_choice handling error · ec997739
  jspiegel authored Oct 05, 2020
  
  ec997739
07 Aug, 2020 1 commit
- Updated version number to 4.0.2. · affc44f6
  jdurrant authored Aug 07, 2020
  
  affc44f6
06 Aug, 2020 1 commit
- correct typo in custom filters code · 15a5a222
  jspiegel authored Aug 06, 2020
  
  15a5a222
23 Jun, 2020 2 commits
- add cleanup option for lineage script · bfa37f30
  jspiegel authored Jun 23, 2020
  
  bfa37f30
- removed typo blank line · b9541802
  jspiegel authored Jun 23, 2020
  
  b9541802
20 Jun, 2020 2 commits
- Update Gypsum-DL and Dimorphite-DL · 39e70bea
  jspiegel authored Jun 20, 2020
  
  39e70bea
- fixed make_lineage_figures.py detecting seed mols · 00c54110
  jspiegel authored Jun 20, 2020
  
  00c54110
05 May, 2020 1 commit
- Updated text, version, etc. · cd5ac937
  jdurrant authored May 04, 2020
  
  cd5ac937
04 May, 2020 2 commits
- update 4.0.0 to 4.0.1 numbering · 3a4d3e1d
  jspiegel authored May 04, 2020
  
  3a4d3e1d
- update gypsum to 1.1.4 final · 72b730a6
  jspiegel authored May 04, 2020
  
  72b730a6
03 May, 2020 4 commits
- correct Dockerfile and READMEs · 60ff1a83
  jspiegel authored May 03, 2020
  
  60ff1a83
- changelog and README · 456676c9
  jspiegel authored May 03, 2020
  
  456676c9
- Fix Docker dependencies, expand README · 728cb16f
  jspiegel authored May 03, 2020
  
  728cb16f
- update gypsum, dimorphite, readme, changelog · 16938776
  jspiegel authored May 03, 2020
  
  16938776
01 May, 2020 7 commits
- revise sys.platform checks in docker and user_vars · 4fefbeeb
  jspiegel authored May 01, 2020
  
  4fefbeeb
- check privelledges, and check override · fdcdbc4e
  jspiegel authored May 01, 2020
  
  fdcdbc4e
- fix rdkit version docker; prevents version errors · 6d6df831
  jspiegel authored May 01, 2020
  
  6d6df831
- update changelog · a8e9a570
  jspiegel authored May 01, 2020
  
  a8e9a570
- fix sys.platform/platform.system typos · 857f4cb8
  jspiegel authored May 01, 2020
  
  857f4cb8
- update changelog · a81bce48
  jspiegel authored May 01, 2020
  
  a81bce48
- typo in user var correction · d24c3d69
  jspiegel authored Apr 30, 2020
  
  d24c3d69
30 Apr, 2020 3 commits
- update gypsum-dl version 1.1.3 · 82719001
  jspiegel authored Apr 30, 2020
  
  82719001
- add check for sudo in mac/linux · 471bb7b8
  jspiegel authored Apr 30, 2020
  
  471bb7b8
- Updates to docker image. · 2de014af
  jdurrant authored Apr 30, 2020
  
  2de014af
21 Apr, 2020 5 commits
- change 1.0.0/1.0.1 to 4.0.0/4.0.1 versioning · 4a4a551b
  jspiegel authored Apr 21, 2020
  
  4a4a551b
- CHANGELOG.MD · 73d879e2
  jspiegel authored Apr 21, 2020
  
  73d879e2
- Prevent None errors when converting SDF to PDB · 4292fe2b
  jspiegel authored Apr 21, 2020
  
  4292fe2b
- Accesory script: handle PDBs with HETATM · ff8354cc
  jspiegel authored Apr 21, 2020
  
  ff8354cc
- AutoGrow4 publication citation · a468082f
  jspiegel authored Apr 21, 2020
  
  a468082f
04 Feb, 2020 3 commits
- nn1/nn2 docstrings · d7b9893c
  jspiegel authored Feb 03, 2020
  
  d7b9893c
- Update nn1.py get_score_from_a_file() docstring · 307ebfa2
  Jacob Spiegel authored Feb 04, 2020
  
  307ebfa2
- fix a line in TUTORIAL.md · b05d69ee
  Jacob Spiegel authored Feb 04, 2020
  
  b05d69ee
03 Feb, 2020 1 commit
- Minor output updates. · a517fef9
  jdurrant authored Feb 03, 2020
  
  a517fef9