- Fixed dependency on specific molecule impl, so now we use IAtomContainer rather than Molecule fbdb989
- Added a convenience test to see if a parameter has been registered to the model ad04b69
- Updated JavaDoc checking to OpenJavaDocCheck 0.8 7bfb28b
- Copy data files into the right folder of the puredist ae69740
- Added a test to demonstrate the ClassPathException in bug #3305581 d8c4ca6
- Test if the descriptor results are the same for two implementations (unfortunately, the nonotify IMolecule extends the data IMolecule, so it does not catch bug #3305581) 0f3f147
- Factored out a method to test whether to descriptor calculations give the same results 861c304
- Parameterized method to create water to allow alternative implementations 4d7c6b5
- Updated code to avoid dependency on specific implementation of molecule object. Now use IAtomContainer 7cc943a
- Added detection of a Te atom type, found in ChEMBL d114114
- Added unit tests^Cor Te.3 atom type detection aa79a3f
- Added note about required atom type perception 54d5ff9
- Added unit tests to calculate tautomers from a handcrafted IAtomContainer 310cd0c
- Fixed OJDCheck validation 67d76d0
The Authors
13 Egon Willighagen 2 Rajarshi Guha 1 Onkar ShindeThe Reviewers
5 Rajarshi Guha 2 Jonathan Alvarsson 2 Mark Rynbeek 2 Egon Willighagen
No comments:
Post a Comment