Commits · 1.1.7 · jdurrant / gypsum_dl

26 Sep, 2020 2 commits
- Minor fix for Python2. · 5807df69
  jdurrant authored Sep 25, 2020
  
  5807df69
- Removed cruft. · 8ba4ad94
  jdurrant authored Sep 25, 2020
  
  8ba4ad94
25 Sep, 2020 1 commit
- Improved double-bond enumeration. · 3310e212
  jdurrant authored Sep 25, 2020
  
  3310e212
23 Sep, 2020 2 commits
- Don't track .DS_Store · 0d2724bb
  jdurrant authored Sep 23, 2020
  
  0d2724bb
- Fixed minor speed and memory bug. · bdd0b2f1
  jdurrant authored Sep 23, 2020
  
  bdd0b2f1
13 Sep, 2020 1 commit
- Provided tip re. constrained ring systems. · 8c1dfcb1
  jdurrant authored Sep 12, 2020
  
  8c1dfcb1
12 Sep, 2020 1 commit
- Updated README.md · 21382d15
  jdurrant authored Sep 12, 2020
  
  21382d15
08 Jul, 2020 1 commit
- Corrected minor Durrant-lab filter bug. · 59832826
  jdurrant authored Jul 07, 2020
  
  59832826
20 Jun, 2020 1 commit
- Updated testing scripts. · 0a224c8b
  jdurrant authored Jun 20, 2020
  
  0a224c8b
04 Jun, 2020 4 commits
- Removed amide-iminol tautomerization. · 00208407
  jdurrant authored Jun 04, 2020
  
  00208407
- Improvements to accommodate ATP, etc. · 22d4464f
  jdurrant authored Jun 04, 2020
  
  22d4464f
- Minor updates (e.g., to the Durrant-lab filters). · b40e2950
  jdurrant authored Jun 04, 2020
  
  b40e2950
- Updated to Dimorphite-DL 1.2.4. · 352c6f3e
  jdurrant authored Jun 03, 2020
  
  352c6f3e
04 May, 2020 1 commit
- Updated README.md. · 1a0842e0
  jdurrant authored May 04, 2020
  
  1a0842e0
02 May, 2020 3 commits
- add sys.stdout.flush to ParallelMPI.run · 05640129
  jspiegel authored May 02, 2020
  
  05640129
- Updated to version 1.1.4. · aa734e85
  jdurrant authored May 01, 2020
  
  aa734e85
- Updated dimorphite-DL to 1.2.3 · 1a03024c
  jdurrant authored May 01, 2020
  
  1a03024c
12 Apr, 2020 4 commits
- Updated CHANGELOG.md. · cf2b84c1
  jdurrant authored Apr 11, 2020
  
  cf2b84c1
- Improved code formatting. · a7e1432a
  jdurrant authored Apr 11, 2020
  
  a7e1432a
- Updated version number, change log. · cd416175
  jdurrant authored Apr 11, 2020
  
  cd416175
- Preparing for next release. · 008b278c
  jdurrant authored Apr 11, 2020
  
  008b278c
02 Mar, 2020 1 commit
- Updates to Durrant Lab filters. · 278add09
  jdurrant authored Mar 02, 2020
  
  278add09
29 Feb, 2020 2 commits
- Minor fix. · dff9147d
  jdurrant authored Feb 29, 2020
  
  dff9147d
- Minor fix. · bc8d2711
  jdurrant authored Feb 29, 2020
  
  bc8d2711
06 Nov, 2019 1 commit
- Bug fix. Updated to 1.1.2. · a5b07cc6
  Jacob Durrant authored Nov 06, 2019
  
  a5b07cc6
29 Aug, 2019 3 commits
- Updated README.md file. · 6350b8b9
  Jacob Durrant authored Aug 29, 2019
  
  6350b8b9
- Added tests to verify Durrant-lab filters working. · 34f03740
  Jacob Durrant authored Aug 29, 2019
  
  34f03740
- Gypsum-DL functions can now be imported by other python scripts. · 45c5d05e
  Jacob Durrant authored Aug 29, 2019
  
  45c5d05e
28 Aug, 2019 4 commits
- Merge branch 'init_scoping' into 'master' · 6615dbd2
  Jacob Spiegel authored Aug 28, 2019
```
Init scoping

See merge request !12
```
  6615dbd2
- remove set trace · a6f4be06
  jspiegel authored Aug 28, 2019
  
  a6f4be06
- inits provide scoping · 300cb24d
  jspiegel authored Aug 28, 2019
  
  300cb24d
- Updated Durrant Lab Filters. · 24c0a558
  Jacob Durrant authored Aug 28, 2019
  
  24c0a558
27 Aug, 2019 1 commit
- Updates to Durrant-lab filters. · 5efbcba0
  Jacob Durrant authored Aug 26, 2019
  
  5efbcba0
13 Aug, 2019 2 commits
- Merge branch 'master' of https://git.durrantlab.pitt.edu/jdurrant/gypsum_dl · 09324d9b
  Jacob Durrant authored Aug 13, 2019
  
  09324d9b
- Updated Dimorphite-DL to 1.2.2. · 4844645a
  Jacob Durrant authored Aug 13, 2019
  
  4844645a
09 Aug, 2019 1 commit
- fix nitrogen charge handler · 38325ec5
  jspiegel authored Aug 09, 2019
  
  38325ec5
07 Aug, 2019 4 commits
- Update SaveToPDB.py fix typo · 468697f6
  Jacob Spiegel authored Aug 07, 2019
  
  468697f6
- Update CHANGELOG.md add message about updated PDB writer · 8e2016ed
  Jacob Spiegel authored Aug 07, 2019
  
  8e2016ed
- Update SaveToPDB.py Add initial SMILES info to PDB REMARKS · 9d221499
  Jacob Spiegel authored Aug 07, 2019
  
  9d221499
- Updated CONTRIBUTORS.md. · a89d8e0f
  Jacob Durrant authored Aug 07, 2019
  
  a89d8e0f