- Copy data files into the right folder of the puredist bdb4e0e
- Added a test to demonstrate the ClassPathException in bug #3305581 7947f08
- 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) 7a795a5
- Factored out a method to test whether to descriptor calculations give the same results 2945d44
- Parameterized method to create water to allow alternative implementations 9b99f11
- Updated code to avoid dependency on specific implementation of molecule object. Now use IAtomContainer aee368a
- Added detection of a Te atom type, found in ChEMBL 2f74024
- Added unit tests^Cor Te.3 atom type detection 1b9afc9
The Authors
6 Egon Willighagen 1 Onkar Shinde 1 Rajarshi Guha
The Reviewers
5 Rajarshi Guha 2 Jonathan Alvarsson 1 Egon Willighagen
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