Interface | Description |
---|---|
IFingerprinter |
Interface for fingerprint calculators.
|
Class | Description |
---|---|
EStateFingerprinter |
This fingerprinter generates 79 bit fingerprints using the E-State
fragments.
|
ExtendedFingerprinter |
Generates an extended fingerprint for a given
IAtomContainer , that
extends the Fingerprinter with additional bits describing ring
features. |
Fingerprinter |
Generates a fingerprint for a given AtomContainer.
|
FingerprinterTool |
Tool with helper methods for IFingerprint.
|
GraphOnlyFingerprinter |
Specialized version of the
Fingerprinter which does not take bond orders
into account. |
HybridizationFingerprinter |
Generates a fingerprint for a given
IAtomContainer . |
KlekotaRothFingerprinter |
SMARTS based substructure fingerprint based on
|
MACCSFingerprinter |
This fingerprinter generates 166 bit MACCS keys.
|
PubchemFingerprinter |
Generates a Pubchem fingerprint for a molecule.
|
StandardSubstructureSets |
Default sets of atom containers aimed for use with the substructure
|
SubstructureFingerprinter |
IFingerprinter that gives a bit set which has a size equal to the number
of substructures it was constructed from. |