Commits · master · nomad-lab / Nomad Dos Fingerprints

Dec 15, 2021
- Added error handling for calculate · 6e8720a1
  Alvin Noe Ladines authored 3 years ago
  
  6e8720a1
Jan 26, 2021
- Added error handler for calculate_bytes · f55b5ad7
  Alvin Noe Ladines authored 4 years ago
  
  f55b5ad7
Jan 18, 2021
- Merge remote branch newest version · edce24bf
  Martin Kuban authored 4 years ago
  
  edce24bf
- Check for grid type · 2b688a5b
  Martin Kuban authored 4 years ago
  
  2b688a5b
Aug 18, 2020
- Added equal function for fingerprints · b22f0ca1
  Martin Kuban authored 4 years ago
  
  b22f0ca1
Jul 01, 2020
- added similarity function to DOSFingerprint for direct access · 562ae7d2
  Martin Kuban authored 4 years ago
  
  562ae7d2
- changed name to match package name · 4a9a786a
  Martin Kuban authored 4 years ago
  
  4a9a786a
- catch ZeroDivisionError in Tanimoto · 4bfad2f3
  Martin Kuban authored 4 years ago
  
  4bfad2f3
Jun 18, 2020
- added option to rescale dos values · dfa9bd87
  Martin Kuban authored 4 years ago
  
  dfa9bd87
Jun 15, 2020
- Minor setup.py metadata fixes. · bb633623
  Markus Scheidgen authored 4 years ago
  
  bb633623
- Add LICENSE · 073233c0
  Martin Kuban authored 4 years ago
  
  073233c0
- merge with remote branch · 22f795ce
  Martin Kuban authored 4 years ago
  
  22f795ce
- small fix for plotting · ea1c3ef5
  Martin Kuban authored 4 years ago
  
  ea1c3ef5
- updated version to 1.0 · 88e9eb71
  Martin Kuban authored 4 years ago
  
  88e9eb71
- Updated README.md; Added option to choose grid id for fingerprint creation · 673e61cd
  Martin Kuban authored 4 years ago
  
  673e61cd
Jun 12, 2020
- bug fix for matching of spectra · 68fc2bbb
  Martin Kuban authored 4 years ago
  
  68fc2bbb
Jun 11, 2020
- changed to old version of fingerprint matching · ceec0ea0
  Martin Kuban authored 4 years ago
  
  added plotting
  ceec0ea0
- new test led to discovery of new bug in tanimoto · 489f48fe
  Martin Kuban authored 4 years ago
  
  489f48fe
- added .coverage to .gitignore · 060034e1
  Martin Kuban authored 4 years ago
  
  060034e1
- tests passing · 9f83c872
  Martin Kuban authored 4 years ago
  
  reproduces original similarity values up to 0.05
  9f83c872
Jun 10, 2020
- integration closer to original implementation · aca0104f
  Martin Kuban authored 4 years ago
  
  aca0104f
- preliminary full implementation; functional test fails · ef55c759
  Martin Kuban authored 4 years ago
  
  ef55c759
- grid can be created · 29e1ee80
  Martin Kuban authored 4 years ago
  
  29e1ee80
- added test grid · 94424241
  Martin Kuban authored 4 years ago
  
  94424241
- internal functions for DOS fingerprint; init Grid · c81a31bc
  Martin Kuban authored 4 years ago
  
  c81a31bc
Jun 08, 2020
- first failing unit test · 00b98b7b
  Martin Kuban authored 4 years ago
  
  00b98b7b
- added test data and successfully failing tests · 3ac5a4e3
  Martin Kuban authored 4 years ago
  
  3ac5a4e3
- Added test structure · af4513a1
  Martin Kuban authored 4 years ago
  
  af4513a1
- Update setup.py, README.md files · 9ee9b6a5
  Martin Kuban authored 4 years ago
  
  9ee9b6a5
- initial commit · 64ffd6de
  Martin Kuban authored 4 years ago
  
  64ffd6de