Commits · 9a7c9834a38a5c7d3696e63bdb4c48b1d42cd061 · jdurrant / dimorphite_dl

16 Apr, 2019 4 commits
- Added citation. · 9a7c9834
  Jacob Durrant authored Apr 16, 2019
  
  9a7c9834
- Separated indoles/pyrroles from Aromatic_nitrogen_protonated. · 2b4cfb18
  Jacob Durrant authored Apr 16, 2019
  
  2b4cfb18
- Added docstring. · df7dd912
  Jacob Durrant authored Apr 15, 2019
  
  df7dd912
- Run Dimorphite-DL as Python library. · e2d5c9c5
  Jacob Durrant authored Apr 15, 2019
  
  e2d5c9c5
10 Jan, 2019 2 commits
- Set version to 1.0. · 4a72009c
  Jacob Durrant authored Jan 10, 2019
  
  4a72009c
- Added training data. · 5530d5e1
  Jacob Durrant authored Jan 09, 2019
  
  5530d5e1
27 Dec, 2018 2 commits
- Creates protonated SMILES using generator, not in-memory list. · 46037dd5
  Jacob Durrant authored Dec 27, 2018
  
  46037dd5
- SMILES loaded from file using generator (memory efficient). · 9e1eca6b
  Jacob Durrant authored Dec 27, 2018
  
  9e1eca6b
25 Dec, 2018 5 commits
- argparse error throws exception. · 6d8117e9
  Jacob Durrant authored Dec 25, 2018
  
  6d8117e9
- Non-critical failures printed to STDERR. · be60afb9
  Jacob Durrant authored Dec 25, 2018
  
  be60afb9
- Updated README.md · 32ca5e05
  Jacob Durrant authored Dec 25, 2018
  
  32ca5e05
- Let user know about the --help flag. · b98f9644
  Jacob Durrant authored Dec 25, 2018
  
  b98f9644
- Added version number. · f6ae6139
  Jacob Durrant authored Dec 25, 2018
  
  f6ae6139
15 Dec, 2018 2 commits
- Now respects specified chiralities. · 4469d1fc
  Jacob Durrant authored Dec 15, 2018
  
  4469d1fc
- No respects specified chirality. · 553121a0
  Jacob Durrant authored Dec 15, 2018
  
  553121a0
20 Nov, 2018 3 commits
- Fixed Python3 compatibility. · 1f8d41f2
  jdurrant authored Nov 20, 2018
  
  1f8d41f2
- Updated README.md. · 99308269
  jdurrant authored Nov 19, 2018
  
  99308269
- Improved importability. · 83b8bd6f
  jdurrant authored Nov 19, 2018
  
  83b8bd6f
16 Nov, 2018 1 commit
- Improved list formatting. · 035aad4f
  jdurrant authored Nov 16, 2018
  
  035aad4f
14 Nov, 2018 2 commits
- Added sample molecules. · 9ef739a0
  jdurrant authored Nov 13, 2018
  
  9ef739a0
- Updates to readme and help. · 5b6129b0
  jdurrant authored Nov 13, 2018
  
  5b6129b0
13 Nov, 2018 2 commits
- Changed default pka precision factor to 1.0. · 9784efba
  jdurrant authored Nov 13, 2018
  
  9784efba
- Set defaults for test and label_states params. · 505be1b9
  jdurrant authored Nov 12, 2018
  
  505be1b9
09 Nov, 2018 9 commits
- Updated moiety names. · eef0e0b1
  jdurrant authored Nov 09, 2018
  
  eef0e0b1
- Changed name of st_dev parameter. · 010f092e
  jdurrant authored Nov 09, 2018
  
  010f092e
- No need to include pka values in unit tests. · 407ba0c0
  jdurrant authored Nov 09, 2018
  
  407ba0c0
- Removes dup. output smiles (phosphates and phosphonates) · 3bd42bf8
  jdurrant authored Nov 09, 2018
  
  3bd42bf8
- Unit tests on phosphonates and phosphates. · 45a663f4
  jdurrant authored Nov 09, 2018
  
  45a663f4
- Unit tests. · b0d329e7
  jdurrant authored Nov 09, 2018
  
  b0d329e7
- Moved everything to one function. · 8a17bbf2
  jdurrant authored Nov 08, 2018
  
  8a17bbf2
- Merge branch 'Jesse' into 'master' · a4c28d26
  jdurrant authored Nov 09, 2018
```
Jesse

See merge request pjropp/protonation!1
```
  a4c28d26
- Merge branch 'master' into 'Jesse' · ac8888bc
  jdurrant authored Nov 09, 2018
```
# Conflicts:
#   protonation_functions.py
```
  ac8888bc
08 Nov, 2018 2 commits
- Bug fix. · b038eaec
  jdurrant authored Nov 08, 2018
  
  b038eaec
- Fixed bug. · 1b8b4c7e
  jdurrant authored Nov 07, 2018
  
  1b8b4c7e
06 Nov, 2018 2 commits
- Added documentation and typo fixes · 66cc3266
  Jesse Kaminsky authored Nov 06, 2018
  
  66cc3266
- Added state labeling user parameter · 44343163
  Jesse Kaminsky authored Nov 06, 2018
  
  44343163
18 Oct, 2018 4 commits
- Added test.smi · 4cec01d7
  jdurrant authored Oct 18, 2018
  
  4cec01d7
- Python36 compatibility. · 4c4e36ff
  jdurrant authored Oct 18, 2018
  
  4c4e36ff
- Default n (stdev) now 1.5. · 73f15402
  jdurrant authored Oct 18, 2018
  
  73f15402
- Checked all states, including multi-protonated. Also, azide update. · 646dcd0d
  jdurrant authored Oct 17, 2018
  
  646dcd0d