AbstractFingerprinter |
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AtomPairs2DFingerprinter |
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BitSetFingerprint |
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CircularFingerprinter |
Circular fingerprints: for generating fingerprints that are functionally equivalent to ECFP-2/4/6 and FCFP-2/4/6
fingerprints, which are partially described by Rogers et al.
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CircularFingerprinter.FP |
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EStateFingerprinter |
This fingerprinter generates 79 bit fingerprints using the E-State
fragments.
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ExtendedFingerprinter |
Generates an extended fingerprint for a given IAtomContainer , that
extends the Fingerprinter with additional (25) bits describing ring
features and isotopic masses.
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Fingerprinter |
Generates a fingerprint for a given AtomContainer.
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FingerprinterTool |
Tool with helper methods for IFingerprint.
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GraphOnlyFingerprinter |
Specialized version of the Fingerprinter which does not take bond orders
into account.
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HybridizationFingerprinter |
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IntArrayCountFingerprint |
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IntArrayFingerprint |
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KlekotaRothFingerprinter |
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LingoFingerprinter |
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MACCSFingerprinter |
This fingerprinter generates 166 bit MACCS keys.
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PubchemFingerprinter |
Generates a Pubchem fingerprint for a molecule.
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ShortestPathFingerprinter |
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ShortestPathWalker |
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SignatureFingerprinter |
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SimpleAtomCanonicalizer |
This code returns a sorted set of atoms for a container according to its
symbol and hybridization states.
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SimpleAtomComparator |
This code returns a sorted set of atoms for a container according to its
symbol and hybridization states.
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StandardSubstructureSets |
Default sets of atom containers aimed for use with the substructure.
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SubstructureFingerprinter |
IFingerprinter that gives a bit set which has a size equal to the number
of substructures it was constructed from.
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