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A Personal Computer Program System for NMR Database Construction
BBase A StructureOriented Numerical Factual Database
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acid algorithm analysis application assigned atoms Beilstein Berlin Heidelberg 1993 bond calculated carbon atoms CAS Registry centres Chem Chemical Abstracts Service chemical database Chemical Structures Chemistry chiral clustering co-ordinates command component compounds Comput Computer Storage configuration conformation connection table formats contains cut-faces data-set defined described descriptors developed display distance distribution enantiomers example fragment GENSAL graphical GREMAS groups hits identified implementation implicit schemes input integration interface IUPAC match matrix method MODSMI molecular molecules motif MS-DOS nearest neighbour nodes nomenclature ORAC output partial structures pattern peaks pharmacophore polymer problem protein Protein Data Bank query structure ranking reaction database registry number representation represented ring systems ROSDAL screens secondary structure selection sequence shown in Figure similarity searching simple-faces specific stereocentres stereochemical stereochemistry string structure search substituents synthesis Tanimoto coefficient transformations values Warr Willett workstation