| 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 |
|
ChemPack 
