Package | Description |
---|---|
org.openscience.cdk.isomorphism.matchers | |
org.openscience.cdk.pharmacophore | |
org.openscience.cdk.smiles.smarts.parser |
Modifier and Type | Method and Description |
---|---|
static QueryAtomContainer |
QueryAtomContainer.create(IAtomContainer src,
Expr.Type... opts)
Create a query from a molecule and a provided set of expressions.
|
static QueryAtomContainer |
QueryAtomContainerCreator.createAnyAtomAnyBondContainer(IAtomContainer container,
boolean aromaticity)
Creates a QueryAtomContainer with the following settings:
|
static QueryAtomContainer |
QueryAtomContainerCreator.createAnyAtomContainer(IAtomContainer container,
boolean aromaticity)
Creates a QueryAtomContainer with the following settings:
|
static QueryAtomContainer |
QueryAtomContainerCreator.createAnyAtomForPseudoAtomQueryContainer(IAtomContainer container)
Creates a QueryAtomContainer with the following settings:
|
static QueryAtomContainer |
QueryAtomContainerCreator.createBasicQueryContainer(IAtomContainer container)
Creates a QueryAtomContainer with the following settings:
|
static QueryAtomContainer |
QueryAtomContainerCreator.createSymbolAndBondOrderQueryContainer(IAtomContainer container)
Creates a QueryAtomContainer with the following settings:
|
static QueryAtomContainer |
QueryAtomContainerCreator.createSymbolAndChargeQueryContainer(IAtomContainer container)
Creates a QueryAtomContainer with the following settings:
|
static QueryAtomContainer |
QueryAtomContainerCreator.createSymbolChargeIDQueryContainer(IAtomContainer container) |
Modifier and Type | Class and Description |
---|---|
class |
PharmacophoreQuery
Represents a colleciton of pharmacophore groups and constraints.
|
Modifier and Type | Method and Description |
---|---|
static QueryAtomContainer |
SMARTSParser.parse(String smarts,
IChemObjectBuilder builder)
This method parses a Smarts String and returns an instance of
QueryAtomContainer |
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