Chemistry Development Kit 1.5.1 Dev v

Chemistry Development Kit is now developed by more than 40 developers all over the world and used in more than 10 different academic as well as industrial projects world wide.

Chemistry Development Kit 1.5.1 Dev v

Chemistry Development Kit is now developed by more than 40 developers all over the world and used in more than 10 different academic as well as industrial projects world wide.

In the past four years, the CDK library evolved into a fully blown chemoinformatics package with code reaching from QSAR descriptor calculations to 2D and 3D model building.

Programs like the 2D structure editor NMRShiftDB and JChemPaint, a database of organic molecules and their NMR spectra are based on the Chemistry Development Kit (CDK).
Release notes: New Release
TE Updated JavaDoc to explicitly state that g2 must be a substructure of g1
TE More unit tests for the MCSS problem in bug report 2944080.
TE Simplified the code using the new 'T read(T)' API used in MDLV2000Reader as defined by the ISimpleChemObjectReader
TE Updated for the new generics 'T read(T)' API in ISimpleChemObjectReader.
TE Introduced generics allowing the return type to be identical to the passed argument. It does require implementing classes to be updated with the new API too.
TE Added missing dependency, fixing the unit test reading a file from data /
TE added working implementations for PartialFilledStructureMerger and CrossoverMachine
TE added working implementations for PartialFilledStructureMerger and CrossoverMachine
TE tests for crossover machine and PartialFilledStructureMerger
TE tests for crossover machine and PartialFilledStructureMerger
TE added dependency
TE Fixed use of global isRef variable, to make it threading-safe
TE Added control 'isref' creating a CML with reaction a
[ Chemistry Development Kit full changelog ]

   



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