public class QueryAtomContainerCreator extends Object
Constructor and Description |
---|
QueryAtomContainerCreator() |
Modifier and Type | Method and Description |
---|---|
static QueryAtomContainer |
createAnyAtomAnyBondContainer(IAtomContainer container,
boolean aromaticity)
Creates a QueryAtomContainer with wildcard atoms and wildcard bonds.
|
static QueryAtomContainer |
createAnyAtomContainer(IAtomContainer container,
boolean aromaticity)
Creates a QueryAtomContainer with AnyAtoms / Aromatic Atoms and OrderQueryBonds / AromaticQueryBonds.
|
static QueryAtomContainer |
createAnyAtomForPseudoAtomQueryContainer(IAtomContainer container)
Creates a QueryAtomContainer with SymbolQueryAtom's and
OrderQueryBond's.
|
static QueryAtomContainer |
createBasicQueryContainer(IAtomContainer container)
Creates a QueryAtomContainer with SymbolQueryAtom's, AromaticQueryBond's and
OrderQueryBond's.
|
static QueryAtomContainer |
createSymbolAndBondOrderQueryContainer(IAtomContainer container)
Creates a QueryAtomContainer with SymbolQueryAtom's and OrderQueryBond's.
|
static QueryAtomContainer |
createSymbolAndChargeQueryContainer(IAtomContainer container)
Creates a QueryAtomContainer with SymbolAncChargeQueryAtom's and
OrderQueryBond's.
|
static QueryAtomContainer |
createSymbolChargeIDQueryContainer(IAtomContainer container) |
public static QueryAtomContainer createBasicQueryContainer(IAtomContainer container)
container
is flagged
aromatic, then it disregards bond order information and only match against
an aromatic target atom instead.container
- The AtomContainer that stands as modelpublic static QueryAtomContainer createSymbolAndBondOrderQueryContainer(IAtomContainer container)
createBasicQueryContainer
, it disregards aromaticity flags.container
- The AtomContainer that stands as modelpublic static QueryAtomContainer createSymbolAndChargeQueryContainer(IAtomContainer container)
container
- The AtomContainer that stands as modelpublic static QueryAtomContainer createSymbolChargeIDQueryContainer(IAtomContainer container)
public static QueryAtomContainer createAnyAtomContainer(IAtomContainer container, boolean aromaticity)
container
- The AtomContainer that stands as modelaromaticity
- True = use aromaticity flags to create AtomaticAtoms and AromaticQueryBondspublic static QueryAtomContainer createAnyAtomAnyBondContainer(IAtomContainer container, boolean aromaticity)
container
- The AtomContainer that stands as the modelaromaticity
- If True, aromaticity flags are checked to create AromaticAtoms
and AromaticQueryBondspublic static QueryAtomContainer createAnyAtomForPseudoAtomQueryContainer(IAtomContainer container)
container
- The AtomContainer that stands as model