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[Cdk-commits] [cdk/cdk] 291def: Import from the source code of PaDEL-descriptor (d...
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From: <no...@gi...> - 2011-11-07 12:54:10
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Branch: refs/heads/master Home: https://github.com/cdk/cdk Commit: 291def4f70a84d8413ef8adff948002d4cbbe942 https://github.com/cdk/cdk/commit/291def4f70a84d8413ef8adff948002d4cbbe942 Author: Yap Chun Wei <ph...@nu...> Date: 2011-11-02 (Wed, 02 Nov 2011) Changed paths: A src/main/org/openscience/cdk/fingerprint/CDK_KlekotaRothFingerprinter.java Log Message: ----------- Import from the source code of PaDEL-descriptor (doi:10.1002/jcc.21707) Signed-off-by: Egon Willighagen <eg...@us...> Commit: 84aed707d511fba9b0f8f960e92a8f202d3eeed0 https://github.com/cdk/cdk/commit/84aed707d511fba9b0f8f960e92a8f202d3eeed0 Author: Jonathan Alvarsson <jon...@gm...> Date: 2011-11-02 (Wed, 02 Nov 2011) Changed paths: M doc/refs/cheminf.bibx R src/main/org/openscience/cdk/fingerprint/CDK_KlekotaRothFingerprinter.java A src/main/org/openscience/cdk/fingerprint/KlekotaRothFingerprinter.java Log Message: ----------- adapted to CDK Signed-off-by: Egon Willighagen <eg...@us...> Commit: 2b1288b4b323e5ac6743a20f72fd6a6ea04ef31e https://github.com/cdk/cdk/commit/2b1288b4b323e5ac6743a20f72fd6a6ea04ef31e Author: Jonathan Alvarsson <jon...@gm...> Date: 2011-11-02 (Wed, 02 Nov 2011) Changed paths: M src/main/org/openscience/cdk/fingerprint/KlekotaRothFingerprinter.java A src/test/org/openscience/cdk/fingerprint/KlekotaRothFingerprinterTest.java M src/test/org/openscience/cdk/modulesuites/MfingerprintTests.java Log Message: ----------- Wrote test for KlekotaRothFingerprinter Signed-off-by: Egon Willighagen <eg...@us...> Commit: 65602db441066538a02d4bce042bc4a3bada80d8 https://github.com/cdk/cdk/commit/65602db441066538a02d4bce042bc4a3bada80d8 Author: jonalv <jon...@gm...> Date: 2011-11-02 (Wed, 02 Nov 2011) Changed paths: M src/main/org/openscience/cdk/fingerprint/SubstructureFingerprinter.java Log Message: ----------- lookup SMARTS at index in Substructurefingerprint Method providing a way to lookup what SMARTS query a bit in a SubstructureFingerprint corresponds to. Signed-off-by: Egon Willighagen <eg...@us...> Commit: d1eb9515893bd07c310c7e0b0605bea5fff87abd https://github.com/cdk/cdk/commit/d1eb9515893bd07c310c7e0b0605bea5fff87abd Author: jonalv <jon...@gm...> Date: 2011-11-02 (Wed, 02 Nov 2011) Changed paths: M src/main/org/openscience/cdk/fingerprint/SubstructureFingerprinter.java M src/test/org/openscience/cdk/fingerprint/SubstructureFingerprinterTest.java Log Message: ----------- added test for getSubstructure Signed-off-by: Egon Willighagen <eg...@us...> Commit: 135edeb1308401a12b13a92d1e25ed96d7ed5fb9 https://github.com/cdk/cdk/commit/135edeb1308401a12b13a92d1e25ed96d7ed5fb9 Author: jonalv <jon...@gm...> Date: 2011-11-02 (Wed, 02 Nov 2011) Changed paths: M src/META-INF/test-fingerprint.cdkdepends Log Message: ----------- fixed dependency for fingerprint tests Signed-off-by: Egon Willighagen <eg...@us...> Commit: 657c3a725d41d48deaa92a290a8f481257f1bc75 https://github.com/cdk/cdk/commit/657c3a725d41d48deaa92a290a8f481257f1bc75 Author: Egon Willighagen <eg...@us...> Date: 2011-11-07 (Mon, 07 Nov 2011) Changed paths: M src/META-INF/test-isomorphism.cdkdepends M src/test/org/openscience/cdk/isomorphism/matchers/QueryAtomContainerCreatorTest.java M src/test/org/openscience/cdk/isomorphism/matchers/RGroupListTest.java M src/test/org/openscience/cdk/isomorphism/matchers/SymbolSetQueryAtomTest.java M src/test/org/openscience/cdk/modulesuites/MisomorphismTests.java Log Message: ----------- Added tests for the isomorphism module to the proper suite Commit: d37961d9da4fb1fe1b29b1d865da73655f01a291 https://github.com/cdk/cdk/commit/d37961d9da4fb1fe1b29b1d865da73655f01a291 Author: Egon Willighagen <eg...@us...> Date: 2011-11-07 (Mon, 07 Nov 2011) Changed paths: M src/main/org/openscience/cdk/geometry/cip/VisitedAtoms.java Log Message: ----------- Fixed TestClass annotation Commit: a853c91563e7c82fbe24c41dbd57ad7fe4cc5c92 https://github.com/cdk/cdk/commit/a853c91563e7c82fbe24c41dbd57ad7fe4cc5c92 Author: Egon Willighagen <eg...@us...> Date: 2011-11-07 (Mon, 07 Nov 2011) Changed paths: A src/test/org/openscience/cdk/io/CMLReaderTest.java Log Message: ----------- Added a missing test Signed-off-by: Nina Jeliazkova <jel...@gm...> Commit: f6562cb63512036f6e82ec4f3b47d9178581be44 https://github.com/cdk/cdk/commit/f6562cb63512036f6e82ec4f3b47d9178581be44 Author: Egon Willighagen <eg...@us...> Date: 2011-11-07 (Mon, 07 Nov 2011) Changed paths: M src/main/org/openscience/cdk/inchi/InChIGenerator.java Log Message: ----------- Fixed test method names Commit: f03eb3c15fa6e6b6e90bdf22a192831ac1153589 https://github.com/cdk/cdk/commit/f03eb3c15fa6e6b6e90bdf22a192831ac1153589 Author: Egon Willighagen <eg...@us...> Date: 2011-11-07 (Mon, 07 Nov 2011) Changed paths: M src/META-INF/test-ioformats.cdkdepends Log Message: ----------- Added a missing dependency; it now finds PDBPolymer Commit: 9af5702c93d1cc49e35c833ce30a02e2f55a3d1d https://github.com/cdk/cdk/commit/9af5702c93d1cc49e35c833ce30a02e2f55a3d1d Author: Egon Willighagen <eg...@us...> Date: 2011-11-07 (Mon, 07 Nov 2011) Changed paths: M doc/refs/cheminf.bibx M src/META-INF/test-fingerprint.cdkdepends M src/META-INF/test-ioformats.cdkdepends M src/META-INF/test-isomorphism.cdkdepends A src/main/org/openscience/cdk/fingerprint/KlekotaRothFingerprinter.java M src/main/org/openscience/cdk/fingerprint/SubstructureFingerprinter.java M src/main/org/openscience/cdk/geometry/cip/VisitedAtoms.java M src/main/org/openscience/cdk/inchi/InChIGenerator.java A src/test/org/openscience/cdk/fingerprint/KlekotaRothFingerprinterTest.java M src/test/org/openscience/cdk/fingerprint/SubstructureFingerprinterTest.java A src/test/org/openscience/cdk/io/CMLReaderTest.java M src/test/org/openscience/cdk/modulesuites/MfingerprintTests.java M src/test/org/openscience/cdk/modulesuites/MisomorphismTests.java Log Message: ----------- Merged in cdk-1.4.x Compare: https://github.com/cdk/cdk/compare/c3040e8...9af5702 |