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FrgType


Unit:SDL_cstruct
Class:none
Declaration:FrgType = (NSglBnd, NCCSgl, NDblBnd, NCCDbl, NTrplBnd, NCCTrpl, NAroBnd, NBranch, XCnt, COOH, COO, NO2, AnyCO, AroCl, AroBr, AnyOH, PhOH, NH2, NHR, NR2, NCON, CN, CONR2, CHO, COX, AnySO, OCH3, NO, NNH2);

The type FrgType defines the type of structural fragments which can be searched by the method FragmentCount. A parameter of the type FrgType can assume the following values:

NSglBnd number of single bonds in moleculearomat. not counted
NCCSgl number of C-C single bonds, aromat. not counted
NDblBnd number of double bonds in molecule, aromat. not counted
NCCDbl number of C-C double bonds, aromat. not counted
NTrplBnd number of triple bonds in molecule
NCCTrpl number of C-C triple bonds
NAroBnd number of aromatic bonds
NBranch number of branching atoms
XCnt number of halogen atoms in molecule
COOH carbonic acid
COO any -CO-O- group, no matter where, but not a COOH
NO2 any nitro group
AnyCO any carbonyl group
AroCl aromatic chlorine atom
AroBr aromatic bromine atom
AnyOH any hydroxyl group
PhOH phenolic OH
NH2 terminal amino group - primary amine
NHR secondary amine
NR2 tertiary amine
NCON urea derivative
CN nitrile
CONR2 amide
CHO aldehyde
COX Säurehalogenid
AnySO any sulfoxide group
OCH3 methoxy group
NO nitroso group
NNH2 -NH-NH2, or -N=NH


Last Update: 2012-Oct-20