public interface ISPFingerprinter
extends org.openscience.cdk.fingerprint.IFingerprinter
Modifier and Type | Method and Description |
---|---|
org.openscience.cdk.fingerprint.IBitFingerprint |
getBitFingerprint(org.openscience.cdk.interfaces.IAtomContainer container)
Generates a fingerprint of the default fingerprintLength for the given AtomContainer.
|
org.openscience.cdk.fingerprint.ICountFingerprint |
getCountFingerprint(org.openscience.cdk.interfaces.IAtomContainer atomContainer) |
java.util.Map<java.lang.String,java.lang.Integer> |
getRawFingerprint(org.openscience.cdk.interfaces.IAtomContainer atomContainer) |
int |
getSearchDepth() |
int |
getSize() |
boolean |
isRespectFormalCharges() |
boolean |
isRespectRingMatches()
Should match rings to rings and non-rings to non-rings
|
void |
setRespectFormalCharges(boolean respectFormalCharges) |
void |
setRespectRingMatches(boolean respectRingMatches)
Ring matches are allowed and non-ring to ring matches are discarded
|
org.openscience.cdk.fingerprint.IBitFingerprint getBitFingerprint(org.openscience.cdk.interfaces.IAtomContainer container) throws org.openscience.cdk.exception.CDKException
getBitFingerprint
in interface org.openscience.cdk.fingerprint.IFingerprinter
container
- The AtomContainer for which a Fingerprint is generatedBitSet
representing the fingerprintorg.openscience.cdk.exception.CDKException
- if there is a timeout in ring or aromaticity perceptionorg.openscience.cdk.fingerprint.ICountFingerprint getCountFingerprint(org.openscience.cdk.interfaces.IAtomContainer atomContainer) throws org.openscience.cdk.exception.CDKException
getCountFingerprint
in interface org.openscience.cdk.fingerprint.IFingerprinter
atomContainer
- org.openscience.cdk.exception.CDKException
java.util.Map<java.lang.String,java.lang.Integer> getRawFingerprint(org.openscience.cdk.interfaces.IAtomContainer atomContainer) throws org.openscience.cdk.exception.CDKException
getRawFingerprint
in interface org.openscience.cdk.fingerprint.IFingerprinter
atomContainer
- org.openscience.cdk.exception.CDKException
int getSearchDepth()
int getSize()
getSize
in interface org.openscience.cdk.fingerprint.IFingerprinter
boolean isRespectFormalCharges()
boolean isRespectRingMatches()
void setRespectFormalCharges(boolean respectFormalCharges)
respectFormalCharges
- the flag to set if formal charge is checkedvoid setRespectRingMatches(boolean respectRingMatches)
respectRingMatches
- respect the ring-to-ring matches and discard non-ring to ring matches