public class EStateFingerprinter extends AbstractFingerprinter implements IFingerprinter
The E-State fragments are those described in (Hall, L.H. and Kier, L.B.
. Journal of Chemical Information and Computer Science. 1995. 35) and
the SMARTS patterns were taken from
RDKit. Note that this fingerprint simply
indicates the presence or occurrence of the fragments. If you need counts
of the fragments take a look at KierHallSmartsDescriptor
,
which also lists the substructures corresponding to each bit position.
This class assumes that aromaticity perception and atom typing have
been performed prior to generating the fingerprint.
Warning - ESTATE substructure keys cannot be used for substructure
filtering. It is possible for some keys to match substructures and not match
the superstructures. Some keys check for hydrogen counts which may not be
preserved in a superstructure.
Important! this fingerprint can not be used for substructure screening.
Constructor and Description |
---|
EStateFingerprinter() |
Modifier and Type | Method and Description |
---|---|
IBitFingerprint |
getBitFingerprint(IAtomContainer atomContainer)
Returns the bit fingerprint for the given
IAtomContainer . |
ICountFingerprint |
getCountFingerprint(IAtomContainer container)
Returns the count fingerprint for the given
IAtomContainer . |
Map<String,Integer> |
getRawFingerprint(IAtomContainer iAtomContainer)
Returns the raw representation of the fingerprint for the given IAtomContainer.
|
int |
getSize()
Returns the size (or length) of the fingerprint.
|
getFingerprint, getParameters, getVersionDescription
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
getFingerprint, getVersionDescription
public IBitFingerprint getBitFingerprint(IAtomContainer atomContainer) throws CDKException
IAtomContainer
.getBitFingerprint
in interface IFingerprinter
atomContainer
- IAtomContainer
for which the fingerprint should be calculated.CDKException
- may be thrown if there is an error during aromaticity detection
or (for key based fingerprints) if there is a SMARTS parsing errorpublic Map<String,Integer> getRawFingerprint(IAtomContainer iAtomContainer) throws CDKException
getRawFingerprint
in interface IFingerprinter
iAtomContainer
- IAtomContainer for which the fingerprint should be calculated.CDKException
public int getSize()
getSize
in interface IFingerprinter
public ICountFingerprint getCountFingerprint(IAtomContainer container) throws CDKException
IAtomContainer
.getCountFingerprint
in interface IFingerprinter
container
- IAtomContainer
for which the fingerprint should be calculated.CDKException
- if there is an error during aromaticity detection
or (for key based fingerprints) if there is a SMARTS parsing error.Copyright © 2021. All rights reserved.