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[Cdk-commits] [cdk/cdk] aa79a3: Added unit tests^Cor Te.3 atom type detection
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From: <no...@gi...> - 2011-05-28 11:07:44
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Branch: refs/heads/cdk-1.4.x Home: https://github.com/cdk/cdk Commit: aa79a3fd64a7c190dd400ee16bf3d5ee3b6f9df5 https://github.com/cdk/cdk/commit/aa79a3fd64a7c190dd400ee16bf3d5ee3b6f9df5 Author: Egon Willighagen <eg...@us...> Date: 2011-05-28 (Sat, 28 May 2011) Changed paths: M src/test/org/openscience/cdk/atomtype/CDKAtomTypeMatcherSMILESTest.java M src/test/org/openscience/cdk/atomtype/CDKAtomTypeMatcherTest.java Log Message: ----------- Added unit tests^Cor Te.3 atom type detection Signed-off-by: jonalv <jon...@gm...> Commit: d114114b4624e8279dd80886992ed3ce8e9ef449 https://github.com/cdk/cdk/commit/d114114b4624e8279dd80886992ed3ce8e9ef449 Author: Egon Willighagen <eg...@us...> Date: 2011-05-28 (Sat, 28 May 2011) Changed paths: M src/main/org/openscience/cdk/atomtype/CDKAtomTypeMatcher.java M src/main/org/openscience/cdk/dict/data/cdk-atom-types.owl Log Message: ----------- Added detection of a Te atom type, found in ChEMBL Signed-off-by: jonalv <jon...@gm...> Signed-off-by: Rajarshi Guha <raj...@gm...> Commit: 7cc943af2b116a0bab29ffade4349558f7242778 https://github.com/cdk/cdk/commit/7cc943af2b116a0bab29ffade4349558f7242778 Author: Rajarshi Guha <raj...@gm...> Date: 2011-05-28 (Sat, 28 May 2011) Changed paths: M src/main/org/openscience/cdk/qsar/descriptors/molecular/BCUTDescriptor.java Log Message: ----------- Updated code to avoid dependency on specific implementation of molecule object. Now use IAtomContainer Signed-off-by: Egon Willighagen <eg...@us...> Commit: 4d7c6b5af6e63ecf53ea108fe1e2adf68225c3b7 https://github.com/cdk/cdk/commit/4d7c6b5af6e63ecf53ea108fe1e2adf68225c3b7 Author: Egon Willighagen <eg...@us...> Date: 2011-05-28 (Sat, 28 May 2011) Changed paths: M src/test/org/openscience/cdk/qsar/descriptors/molecular/MolecularDescriptorTest.java Log Message: ----------- Parameterized method to create water to allow alternative implementations Signed-off-by: Rajarshi Guha <raj...@gm...> Commit: 861c30409a74d77613d7acbb372441a3b6c29e12 https://github.com/cdk/cdk/commit/861c30409a74d77613d7acbb372441a3b6c29e12 Author: Egon Willighagen <eg...@us...> Date: 2011-05-28 (Sat, 28 May 2011) Changed paths: M src/test/org/openscience/cdk/qsar/descriptors/molecular/MolecularDescriptorTest.java Log Message: ----------- Factored out a method to test whether to descriptor calculations give the same results Signed-off-by: Rajarshi Guha <raj...@gm...> Commit: 0f3f147588fdc9a34add4ef6bbd524832dac88d8 https://github.com/cdk/cdk/commit/0f3f147588fdc9a34add4ef6bbd524832dac88d8 Author: Egon Willighagen <eg...@us...> Date: 2011-05-28 (Sat, 28 May 2011) Changed paths: M src/test/org/openscience/cdk/qsar/descriptors/molecular/MolecularDescriptorTest.java Log Message: ----------- 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) Signed-off-by: Rajarshi Guha <raj...@gm...> Commit: d8c4ca6a4aa0ba8fc3c85c0dcfa584bcab607f8e https://github.com/cdk/cdk/commit/d8c4ca6a4aa0ba8fc3c85c0dcfa584bcab607f8e Author: Egon Willighagen <eg...@us...> Date: 2011-05-28 (Sat, 28 May 2011) Changed paths: M src/test/org/openscience/cdk/qsar/descriptors/molecular/MolecularDescriptorTest.java Log Message: ----------- Added a test to demonstrate the ClassPathException in bug #3305581 Signed-off-by: Rajarshi Guha <raj...@gm...> Commit: ae697402cdbb2a9446e9e32477598dc14535b15a https://github.com/cdk/cdk/commit/ae697402cdbb2a9446e9e32477598dc14535b15a Author: Onkar Shinde <onk...@gm...> Date: 2011-05-28 (Sat, 28 May 2011) Changed paths: M build.xml Log Message: ----------- Copy data files into the right folder of the puredist Commit: 8a01b8e22744b9461d9ce0257e8a254a9e09dc3c https://github.com/cdk/cdk/commit/8a01b8e22744b9461d9ce0257e8a254a9e09dc3c Author: Egon Willighagen <eg...@us...> Date: 2011-05-28 (Sat, 28 May 2011) Changed paths: M src/test/org/openscience/cdk/atomtype/CDKAtomTypeMatcherTest.java Log Message: ----------- Merged in cdk-1.2.x; some API changes updated Compare: https://github.com/cdk/cdk/compare/54d5ff9...8a01b8e |