Greg Landrum 37c342046a add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java

2011-04-18 10:11:09 +00:00

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AromaticTests.java

add initial version of new swig wrappers

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AtomPairsTests.java

add initial version of new swig wrappers

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BasicMolecule2Tests.java

add initial version of new swig wrappers

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BasicMoleculeTests.java

add initial version of new swig wrappers

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ChemAtomTests.java

add initial version of new swig wrappers

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ChemBondTests.java

add initial version of new swig wrappers

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ChemReactionTests.java

additional functionality required by the knime nodes

2011-04-12 10:07:52 +00:00

ChemSmartsTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

ChemTests.java

add initial version of new swig wrappers

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Chemv2Tests.java

add initial version of new swig wrappers

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ConformerTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

DescriptorTests.java

add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java

2011-04-18 10:11:09 +00:00

DistanceGeometryTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

ErrorHandlingTests.java

add initial version of new swig wrappers

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FingerprintsTests.java

add initial version of new swig wrappers

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ForceFieldsTests.java

add initial version of new swig wrappers

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GraphMolTest.java

add initial version of new swig wrappers

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GraphMolTestSuite.java

add initial version of new swig wrappers

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HManipulationsTests.java

add initial version of new swig wrappers

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LipinskiTests.java

add initial version of new swig wrappers

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MemoryTests.java

add initial version of new swig wrappers

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PicklingTests.java

add initial version of new swig wrappers

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SmilesCreationTests.java

add initial version of new swig wrappers

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SmilesDetailsTests.java

add initial version of new swig wrappers

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SmilesTests.java

add initial version of new swig wrappers

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SuppliersTests.java

add initial version of new swig wrappers

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WrapperTests.java

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00