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Molecule, IMolecule and IMoleculeSet code was adjusted according to the cdk 1.4 to 2.0 migration.
Padel runs with cdk-2.9
CompoundAddHydrogen CompoundConvert3D CompoundCountSubstructure CompoundDescriptors CompoundDetectionDimensionality CompoundGetSMILES CompoundRename Compounds CompoundSource CompoundStandardize CompoundWriter
…inter' of https://github.com/RvdPloeg/PaDEL-Descriptor into Updated_IMolecule_and_IMoleculeSet_working_on_IFingerPrinter
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Updates have been made, but the the build system is complex and has not been completed yet. |
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Program runs with cdk-2.9