NAME
    TopologicalAtomTripletsFingerprints.pl - Generate topological atom
    triplets fingerprints for SD files

SYNOPSIS
    TopologicalAtomTripletsFingerprints.pl SDFile(s)...

    TopologicalAtomTripletsFingerprints.pl [--AromaticityModel
    *AromaticityModelType*] [-a, --AtomIdentifierType
    *AtomicInvariantsAtomTypes*] [--AtomicInvariantsToUse
    *"AtomicInvariant,AtomicInvariant..."*] [--FunctionalClassesToUse
    *"FunctionalClass1,FunctionalClass2..."*] [--CompoundID *DataFieldName
    or LabelPrefixString*] [--CompoundIDLabel *text*] [--CompoundIDMode]
    [--DataFields *"FieldLabel1,FieldLabel2,..."*] [-d, --DataFieldsMode
    *All | Common | Specify | CompoundID*] [-f, --Filter *Yes | No*]
    [--FingerprintsLabel *text*] [-h, --help] [-k, --KeepLargestComponent
    *Yes | No*] [--MinDistance *number*] [--MaxDistance *number*]
    [--OutDelim *comma | tab | semicolon*] [--output *SD | FP | text | all*]
    [-o, --overwrite] [-q, --quote *Yes | No*] [-r, --root *RootName*] [-u,
    --UseTriangleInequality *Yes | No*] [-v, --VectorStringFormat
    *ValuesString, IDsAndValuesString | IDsAndValuesPairsString |
    ValuesAndIDsString | ValuesAndIDsPairsString*] [-w, --WorkingDir
    dirname] SDFile(s)...

DESCRIPTION
    Generate topological atom triplets fingerprints for *SDFile(s)* and
    create appropriate SD, FP or CSV/TSV text file(s) containing
    fingerprints vector strings corresponding to molecular fingerprints.

    Multiple SDFile names are separated by spaces. The valid file extensions
    are *.sdf* and *.sd*. All other file names are ignored. All the SD files
    in a current directory can be specified either by **.sdf* or the current
    directory name.

    The current release of MayaChemTools supports generation of topological
    atom triplets fingerprints corresponding to following -a,
    --AtomIdentifierTypes:

        AtomicInvariantsAtomTypes, DREIDINGAtomTypes, EStateAtomTypes,
        FunctionalClassAtomTypes, MMFF94AtomTypes, SLogPAtomTypes,
        SYBYLAtomTypes, TPSAAtomTypes, UFFAtomTypes

    Based on the values specified for -a, --AtomIdentifierType and
    --AtomicInvariantsToUse, initial atom types are assigned to all
    non-hydrogen atoms in a molecule. Using the distance matrix for the
    molecule and initial atom types assigned to non-hydrogen atoms, all
    unique atom pairs within --MinDistance and --MaxDistance are identified
    and counted. An atom triplet identifier is generated for each unique
    atom triplet; the format of the atom triplet identifier is:

        <ATx>-Dyz-<ATy>-Dxz-<ATz>-Dxy

        ATx, ATy, ATz: Atom types assigned to atom x, atom y, and atom z
        Dxy: Distance between atom x and atom y
        Dxz: Distance between atom x and atom z
        Dyz: Distance between atom y and atom z

        where <AT1>-D23 <= <AT2>-D13 <= <AT3>-D12

    The atom triplet identifiers for all unique atom triplets corresponding
    to non-hydrogen atoms constitute topological atom triplets fingerprints
    of the molecule.

    Example of *SD* file containing topological atom triplets fingerprints
    string data:

        ... ...
        ... ...
        $$$$
        ... ...
        ... ...
        ... ...
        41 44  0  0  0  0  0  0  0  0999 V2000
         -3.3652    1.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
        ... ...
        2  3  1  0  0  0  0
        ... ...
        M  END
        >  <CmpdID>
        Cmpd1

        >  <TopologicalAtomTripletsFingerprints>
        FingerprintsVector;TopologicalAtomTriplets:AtomicInvariantsAtomTypes:Mi
        nDistance1:MaxDistance10;3096;NumericalValues;IDsAndValuesString;C.X1.B
        O1.H3-D1-C.X1.BO1.H3-D1-C.X3.BO3.H1-D2 C.X1.BO1.H3-D1-C.X2.BO2.H2-D10-C
        .X3.BO4-D9 C.X1.BO1.H3-D1-C.X2.BO2.H2-D3-N.X3.BO3-D4 C.X1.BO1.H3-D1...;
        1 2 2 2 2 2 2 2 8 8 4 8 4 4 2 2 2 2 4 2 2 2 4 2 2 2 2 1 2 2 4 4 4 2 2 2
        4 4 4 8 4 4 2 4 4 4 2 4 4 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 8 8 ...

        $$$$
        ... ...
        ... ...

    Example of *FP* file containing topological atom triplets fingerprints
    string data:

        #
        # Package = MayaChemTools 7.4
        # Release Date = Oct 21, 2010
        #
        # TimeStamp = Fri Mar 11 15:24:01 2011
        #
        # FingerprintsStringType = FingerprintsVector
        #
        # Description = TopologicalAtomTriplets:AtomicInvariantsAtomTypes:Mi...
        # VectorStringFormat = IDsAndValuesString
        # VectorValuesType = NumericalValues
        #
        Cmpd1 3096;C.X1.BO1.H3-D1-C.X1.BO1.H3-D1-C.X3.BO3.H1-D2...;1 2 2 2 2...
        Cmpd2 1093;C.X1.BO1.H3-D1-C.X1.BO1.H3-D3-C.X2.BO2.H2-D4...;2 2 2 2 2... 
        ... ...
        ... ..

    Example of CSV *Text* file containing topological atom triplets
    fingerprints string data:

        "CompoundID","TopologicalAtomTripletsFingerprints"
        "Cmpd1","FingerprintsVector;TopologicalAtomTriplets:AtomicInvariantsAto
        mTypes:MinDistance1:MaxDistance10;3096;NumericalValues;IDsAndValuesStri
        ng;C.X1.BO1.H3-D1-C.X1.BO1.H3-D1-C.X3.BO3.H1-D2 C.X1.BO1.H3-D1-C.X2.BO2
        .H2-D10-C.X3.BO4-D9 C.X1.BO1.H3-D1-C.X2.BO2.H2-D3-N.X3.BO3-D4 C.X1....;
        1 2 2 2 2 2 2 2 8 8 4 8 4 4 2 2 2 2 4 2 2 2 4 2 2 2 2 1 2 2 4 4 4 2 2 2
        4 4 4 8 4 4 2 4 4 4 2 4 4 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 8 8 ...
        ... ...
        ... ...

    The current release of MayaChemTools generates the following types of
    topological atom triplets fingerprints vector strings:

        FingerprintsVector;TopologicalAtomTriplets:AtomicInvariantsAtomTypes:M
        inDistance1:MaxDistance10;3096;NumericalValues;IDsAndValuesString;C.X1
        .BO1.H3-D1-C.X1.BO1.H3-D1-C.X3.BO3.H1-D2 C.X1.BO1.H3-D1-C.X2.BO2.H2-D1
        0-C.X3.BO4-D9 C.X1.BO1.H3-D1-C.X2.BO2.H2-D3-N.X3.BO3-D4 C.X1.BO1.H3-D1
        -C.X2.BO2.H2-D4-C.X2.BO2.H2-D5 C.X1.BO1.H3-D1-C.X2.BO2.H2-D6-C.X3....;
        1 2 2 2 2 2 2 2 8 8 4 8 4 4 2 2 2 2 4 2 2 2 4 2 2 2 2 1 2 2 4 4 4 2 2
        2 4 4 4 8 4 4 2 4 4 4 2 4 4 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 8...

        FingerprintsVector;TopologicalAtomTriplets:AtomicInvariantsAtomTypes:M
        inDistance1:MaxDistance10;3096;NumericalValues;IDsAndValuesPairsString
        ;C.X1.BO1.H3-D1-C.X1.BO1.H3-D1-C.X3.BO3.H1-D2 1 C.X1.BO1.H3-D1-C.X2.BO
        2.H2-D10-C.X3.BO4-D9 2 C.X1.BO1.H3-D1-C.X2.BO2.H2-D3-N.X3.BO3-D4 2 C.X
        1.BO1.H3-D1-C.X2.BO2.H2-D4-C.X2.BO2.H2-D5 2 C.X1.BO1.H3-D1-C.X2.BO2.H2
        -D6-C.X3.BO3.H1-D5 2 C.X1.BO1.H3-D1-C.X2.BO2.H2-D6-C.X3.BO3.H1-D7 2...

        FingerprintsVector;TopologicalAtomTriplets:DREIDINGAtomTypes:MinDistan
        ce1:MaxDistance10;2377;NumericalValues;IDsAndValuesString;C_2-D1-C_2-D
        9-C_3-D10 C_2-D1-C_2-D9-C_R-D10 C_2-D1-C_3-D1-C_3-D2 C_2-D1-C_3-D10-C_
        3-D9 C_2-D1-C_3-D2-C_3-D3 C_2-D1-C_3-D2-C_R-D3 C_2-D1-C_3-D3-C_3-D4 C_
        2-D1-C_3-D3-N_R-D4 C_2-D1-C_3-D3-O_3-D2 C_2-D1-C_3-D4-C_3-D5 C_2-D...;
        1 1 1 2 1 1 3 1 1 2 2 1 1 1 1 1 1 1 1 2 1 3 4 5 1 1 6 4 2 2 3 1 1 1 2
        2 1 2 1 1 2 2 2 1 2 1 2 1 1 3 3 2 6 4 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1...

        FingerprintsVector;TopologicalAtomTriplets:EStateAtomTypes:MinDistance
        1:MaxDistance10;3298;NumericalValues;IDsAndValuesString;aaCH-D1-aaCH-D
        1-aaCH-D2 aaCH-D1-aaCH-D1-aasC-D2 aaCH-D1-aaCH-D10-aaCH-D9 aaCH-D1-aaC
        H-D10-aasC-D9 aaCH-D1-aaCH-D2-aaCH-D3 aaCH-D1-aaCH-D2-aasC-D1 aaCH-D1-
        aaCH-D2-aasC-D3 aaCH-D1-aaCH-D3-aasC-D2 aaCH-D1-aaCH-D4-aasC-D5 aa...;
        6 4 24 4 16 8 8 4 8 8 8 12 10 14 4 16 24 4 12 2 2 4 1 10 2 2 15 2 2 2
        2 2 2 14 4 2 2 2 2 1 2 10 2 2 4 1 2 4 8 3 3 3 4 6 4 2 2 3 3 1 1 1 2 1
        2 2 4 2 3 2 1 2 4 5 3 2 2 1 2 4 3 2 8 12 6 2 2 4 4 7 1 4 2 4 2 2 2 ...

        FingerprintsVector;TopologicalAtomTriplets:FunctionalClassAtomTypes:Mi
        nDistance1:MaxDistance10;2182;NumericalValues;IDsAndValuesString;Ar-D1
        -Ar-D1-Ar-D2 Ar-D1-Ar-D1-Ar.HBA-D2 Ar-D1-Ar-D10-Ar-D9 Ar-D1-Ar-D10-Hal
        -D9 Ar-D1-Ar-D2-Ar-D2 Ar-D1-Ar-D2-Ar-D3 Ar-D1-Ar-D2-Ar.HBA-D1 Ar-D1-Ar
        -D2-Ar.HBA-D2 Ar-D1-Ar-D2-Ar.HBA-D3 Ar-D1-Ar-D2-HBD-D1 Ar-D1-Ar-D2...;
        27 1 32 2 2 63 3 2 1 2 1 2 3 1 1 40 3 1 2 2 2 2 4 2 2 47 4 2 2 1 2 1 5
        2 2 51 4 3 1 3 1 9 1 1 50 3 3 4 1 9 50 2 2 3 3 5 45 1 1 1 2 1 2 2 3 3
        4 4 3 2 1 1 3 4 5 5 3 1 2 3 2 3 5 7 2 7 3 7 1 1 2 2 2 2 3 1 4 3 1 2...

        FingerprintsVector;TopologicalAtomTriplets:MMFF94AtomTypes:MinDistance
        1:MaxDistance10;2966;NumericalValues;IDsAndValuesString;C5A-D1-C5A-D1-
        N5-D2 C5A-D1-C5A-D2-C5B-D2 C5A-D1-C5A-D3-CB-D2 C5A-D1-C5A-D3-CR-D2 C5A
        -D1-C5B-D1-C5B-D2 C5A-D1-C5B-D2-C=ON-D1 C5A-D1-C5B-D2-CB-D1 C5A-D1-C5B
        -D3-C=ON-D2 C5A-D1-C5B-D3-CB-D2 C5A-D1-C=ON-D3-NC=O-D2 C5A-D1-C=ON-D3-
        O=CN-D2 C5A-D1-C=ON-D4-NC=O-D3 C5A-D1-C=ON-D4-O=CN-D3 C5A-D1-CB-D1-...

        FingerprintsVector;TopologicalAtomTriplets:SLogPAtomTypes:MinDistance1
        :MaxDistance10;3710;NumericalValues;IDsAndValuesString;C1-D1-C1-D1-C11
        -D2 C1-D1-C1-D1-CS-D2 C1-D1-C1-D10-C5-D9 C1-D1-C1-D3-C10-D2 C1-D1-C1-D
        3-C5-D2 C1-D1-C1-D3-CS-D2 C1-D1-C1-D3-CS-D4 C1-D1-C1-D4-C10-D5 C1-D1-C
        1-D4-C11-D5 C1-D1-C1-D5-C10-D4 C1-D1-C1-D5-C5-D4 C1-D1-C1-D6-C11-D7 C1
        -D1-C1-D6-CS-D5 C1-D1-C1-D6-CS-D7 C1-D1-C1-D8-C11-D9 C1-D1-C1-D8-CS...

        FingerprintsVector;TopologicalAtomTriplets:SYBYLAtomTypes:MinDistance1
        :MaxDistance10;2332;NumericalValues;IDsAndValuesString;C.2-D1-C.2-D9-C
        .3-D10 C.2-D1-C.2-D9-C.ar-D10 C.2-D1-C.3-D1-C.3-D2 C.2-D1-C.3-D10-C.3-
        D9 C.2-D1-C.3-D2-C.3-D3 C.2-D1-C.3-D2-C.ar-D3 C.2-D1-C.3-D3-C.3-D4 C.2
        -D1-C.3-D3-N.ar-D4 C.2-D1-C.3-D3-O.3-D2 C.2-D1-C.3-D4-C.3-D5 C.2-D1-C.
        3-D5-C.3-D6 C.2-D1-C.3-D5-O.3-D4 C.2-D1-C.3-D6-C.3-D7 C.2-D1-C.3-D7...

        FingerprintsVector;TopologicalAtomTriplets:TPSAAtomTypes:MinDistance1:
        MaxDistance10;1007;NumericalValues;IDsAndValuesString;N21-D1-N7-D3-Non
        e-D4 N21-D1-N7-D5-None-D4 N21-D1-None-D1-None-D2 N21-D1-None-D2-None-D
        2 N21-D1-None-D2-None-D3 N21-D1-None-D3-None-D4 N21-D1-None-D4-None-D5
         N21-D1-None-D4-O3-D3 N21-D1-None-D4-O4-D3 N21-D1-None-D5-None-D6 N21-
        D1-None-D6-None-D7 N21-D1-None-D6-O4-D5 N21-D1-None-D7-None-D8 N21-...

        FingerprintsVector;TopologicalAtomTriplets:UFFAtomTypes:MinDistance1:M
        axDistance10;2377;NumericalValues;IDsAndValuesString;C_2-D1-C_2-D9-C_3
        -D10 C_2-D1-C_2-D9-C_R-D10 C_2-D1-C_3-D1-C_3-D2 C_2-D1-C_3-D10-C_3-D9 
        C_2-D1-C_3-D2-C_3-D3 C_2-D1-C_3-D2-C_R-D3 C_2-D1-C_3-D3-C_3-D4 C_2-D1-
        C_3-D3-N_R-D4 C_2-D1-C_3-D3-O_3-D2 C_2-D1-C_3-D4-C_3-D5 C_2-D1-C_3-D5-
        C_3-D6 C_2-D1-C_3-D5-O_3-D4 C_2-D1-C_3-D6-C_3-D7 C_2-D1-C_3-D7-C_3-...

OPTIONS
    --AromaticityModel *MDLAromaticityModel | TriposAromaticityModel |
    MMFFAromaticityModel | ChemAxonBasicAromaticityModel |
    ChemAxonGeneralAromaticityModel | DaylightAromaticityModel |
    MayaChemToolsAromaticityModel*
        Specify aromaticity model to use during detection of aromaticity.
        Possible values in the current release are: *MDLAromaticityModel,
        TriposAromaticityModel, MMFFAromaticityModel,
        ChemAxonBasicAromaticityModel, ChemAxonGeneralAromaticityModel,
        DaylightAromaticityModel or MayaChemToolsAromaticityModel*. Default
        value: *MayaChemToolsAromaticityModel*.

        The supported aromaticity model names along with model specific
        control parameters are defined in AromaticityModelsData.csv, which
        is distributed with the current release and is available under
        lib/data directory. Molecule.pm module retrieves data from this file
        during class instantiation and makes it available to method
        DetectAromaticity for detecting aromaticity corresponding to a
        specific model.

    -a, --AtomIdentifierType *AtomicInvariantsAtomTypes | DREIDINGAtomTypes
    | EStateAtomTypes | FunctionalClassAtomTypes | MMFF94AtomTypes |
    SLogPAtomTypes | SYBYLAtomTypes | TPSAAtomTypes | UFFAtomTypes*
        Specify atom identifier type to use for assignment of initial atom
        identifier to non-hydrogen atoms during calculation of topological
        atom triplets fingerprints. Possible values in the current release
        are: *AtomicInvariantsAtomTypes, DREIDINGAtomTypes, EStateAtomTypes,
        FunctionalClassAtomTypes, MMFF94AtomTypes, SLogPAtomTypes,
        SYBYLAtomTypes, TPSAAtomTypes, UFFAtomTypes*. Default value:
        *AtomicInvariantsAtomTypes*.

    --AtomicInvariantsToUse *"AtomicInvariant,AtomicInvariant..."*
        This value is used during *AtomicInvariantsAtomTypes* value of a,
        --AtomIdentifierType option. It's a list of comma separated valid
        atomic invariant atom types.

        Possible values for atomic invariants are: *AS, X, BO, LBO, SB, DB,
        TB, H, Ar, RA, FC, MN, SM*. Default value: *AS,X,BO,H,FC*.

        The atomic invariants abbreviations correspond to:

            AS = Atom symbol corresponding to element symbol

            X<n>   = Number of non-hydrogen atom neighbors or heavy atoms
            BO<n> = Sum of bond orders to non-hydrogen atom neighbors or heavy atoms
            LBO<n> = Largest bond order of non-hydrogen atom neighbors or heavy atoms
            SB<n> = Number of single bonds to non-hydrogen atom neighbors or heavy atoms
            DB<n> = Number of double bonds to non-hydrogen atom neighbors or heavy atoms
            TB<n> = Number of triple bonds to non-hydrogen atom neighbors or heavy atoms
            H<n>   = Number of implicit and explicit hydrogens for atom
            Ar     = Aromatic annotation indicating whether atom is aromatic
            RA     = Ring atom annotation indicating whether atom is a ring
            FC<+n/-n> = Formal charge assigned to atom
            MN<n> = Mass number indicating isotope other than most abundant isotope
            SM<n> = Spin multiplicity of atom. Possible values: 1 (singlet), 2 (doublet) or
                    3 (triplet)

        Atom type generated by AtomTypes::AtomicInvariantsAtomTypes class
        corresponds to:

            AS.X<n>.BO<n>.LBO<n>.<SB><n>.<DB><n>.<TB><n>.H<n>.Ar.RA.FC<+n/-n>.MN<n>.SM<n>

        Except for AS which is a required atomic invariant in atom types,
        all other atomic invariants are optional. Atom type specification
        doesn't include atomic invariants with zero or undefined values.

        In addition to usage of abbreviations for specifying atomic
        invariants, the following descriptive words are also allowed:

            X : NumOfNonHydrogenAtomNeighbors or NumOfHeavyAtomNeighbors
            BO : SumOfBondOrdersToNonHydrogenAtoms or SumOfBondOrdersToHeavyAtoms
            LBO : LargestBondOrderToNonHydrogenAtoms or LargestBondOrderToHeavyAtoms
            SB :  NumOfSingleBondsToNonHydrogenAtoms or NumOfSingleBondsToHeavyAtoms
            DB : NumOfDoubleBondsToNonHydrogenAtoms or NumOfDoubleBondsToHeavyAtoms
            TB : NumOfTripleBondsToNonHydrogenAtoms or NumOfTripleBondsToHeavyAtoms
            H :  NumOfImplicitAndExplicitHydrogens
            Ar : Aromatic
            RA : RingAtom
            FC : FormalCharge
            MN : MassNumber
            SM : SpinMultiplicity

        *AtomTypes::AtomicInvariantsAtomTypes* module is used to assign
        atomic invariant atom types.

    --FunctionalClassesToUse *"FunctionalClass1,FunctionalClass2..."*
        This value is used during *FunctionalClassAtomTypes* value of a,
        --AtomIdentifierType option. It's a list of comma separated valid
        functional classes.

        Possible values for atom functional classes are: *Ar, CA, H, HBA,
        HBD, Hal, NI, PI, RA*. Default value [ Ref 24 ]:
        *HBD,HBA,PI,NI,Ar,Hal*.

        The functional class abbreviations correspond to:

            HBD: HydrogenBondDonor
            HBA: HydrogenBondAcceptor
            PI :  PositivelyIonizable
            NI : NegativelyIonizable
            Ar : Aromatic
            Hal : Halogen
            H : Hydrophobic
            RA : RingAtom
            CA : ChainAtom

         Functional class atom type specification for an atom corresponds to:

            Ar.CA.H.HBA.HBD.Hal.NI.PI.RA

        *AtomTypes::FunctionalClassAtomTypes* module is used to assign
        functional class atom types. It uses following definitions [ Ref
        60-61, Ref 65-66 ]:

            HydrogenBondDonor: NH, NH2, OH
            HydrogenBondAcceptor: N[!H], O
            PositivelyIonizable: +, NH2
            NegativelyIonizable: -, C(=O)OH, S(=O)OH, P(=O)OH

    --CompoundID *DataFieldName or LabelPrefixString*
        This value is --CompoundIDMode specific and indicates how compound
        ID is generated.

        For *DataField* value of --CompoundIDMode option, it corresponds to
        datafield label name whose value is used as compound ID; otherwise,
        it's a prefix string used for generating compound IDs like
        LabelPrefixString<Number>. Default value, *Cmpd*, generates compound
        IDs which look like Cmpd<Number>.

        Examples for *DataField* value of --CompoundIDMode:

            MolID
            ExtReg

        Examples for *LabelPrefix* or *MolNameOrLabelPrefix* value of
        --CompoundIDMode:

            Compound

        The value specified above generates compound IDs which correspond to
        Compound<Number> instead of default value of Cmpd<Number>.

    --CompoundIDLabel *text*
        Specify compound ID column label for CSV/TSV text file(s) used
        during *CompoundID* value of --DataFieldsMode option. Default value:
        *CompoundID*.

    --CompoundIDMode *DataField | MolName | LabelPrefix |
    MolNameOrLabelPrefix*
        Specify how to generate compound IDs and write to FP or CSV/TSV text
        file(s) along with generated fingerprints for *FP | text | all*
        values of --output option: use a *SDFile(s)* datafield value; use
        molname line from *SDFile(s)*; generate a sequential ID with
        specific prefix; use combination of both MolName and LabelPrefix
        with usage of LabelPrefix values for empty molname lines.

        Possible values: *DataField | MolName | LabelPrefix |
        MolNameOrLabelPrefix*. Default value: *LabelPrefix*.

        For *MolNameAndLabelPrefix* value of --CompoundIDMode, molname line
        in *SDFile(s)* takes precedence over sequential compound IDs
        generated using *LabelPrefix* and only empty molname values are
        replaced with sequential compound IDs.

        This is only used for *CompoundID* value of --DataFieldsMode option.

    --DataFields *"FieldLabel1,FieldLabel2,..."*
        Comma delimited list of *SDFiles(s)* data fields to extract and
        write to CSV/TSV text file(s) along with generated fingerprints for
        *text | all* values of --output option.

        This is only used for *Specify* value of --DataFieldsMode option.

        Examples:

            Extreg
            MolID,CompoundName

    -d, --DataFieldsMode *All | Common | Specify | CompoundID*
        Specify how data fields in *SDFile(s)* are transferred to output
        CSV/TSV text file(s) along with generated fingerprints for *text |
        all* values of --output option: transfer all SD data field; transfer
        SD data files common to all compounds; extract specified data
        fields; generate a compound ID using molname line, a compound
        prefix, or a combination of both. Possible values: *All | Common |
        specify | CompoundID*. Default value: *CompoundID*.

    -f, --Filter *Yes | No*
        Specify whether to check and filter compound data in SDFile(s).
        Possible values: *Yes or No*. Default value: *Yes*.

        By default, compound data is checked before calculating fingerprints
        and compounds containing atom data corresponding to non-element
        symbols or no atom data are ignored.

    --FingerprintsLabel *text*
        SD data label or text file column label to use for fingerprints
        string in output SD or CSV/TSV text file(s) specified by --output.
        Default value: *TopologicalAtomTripletsFingerprints*.

    -h, --help
        Print this help message.

    -k, --KeepLargestComponent *Yes | No*
        Generate fingerprints for only the largest component in molecule.
        Possible values: *Yes or No*. Default value: *Yes*.

        For molecules containing multiple connected components, fingerprints
        can be generated in two different ways: use all connected components
        or just the largest connected component. By default, all atoms
        except for the largest connected component are deleted before
        generation of fingerprints.

    --MinDistance *number*
        Minimum bond distance between atom triplets for generating
        topological atom triplets. Default value: *1*. Valid values:
        positive integers and less than --MaxDistance.

    --MaxDistance *number*
        Maximum bond distance between atom triplets for generating
        topological atom triplets. Default value: *10*. Valid values:
        positive integers and greater than --MinDistance.

    --OutDelim *comma | tab | semicolon*
        Delimiter for output CSV/TSV text file(s). Possible values: *comma,
        tab, or semicolon* Default value: *comma*

    --output *SD | FP | text | all*
        Type of output files to generate. Possible values: *SD, FP, text, or
        all*. Default value: *text*.

    -o, --overwrite
        Overwrite existing files.

    -q, --quote *Yes | No*
        Put quote around column values in output CSV/TSV text file(s).
        Possible values: *Yes or No*. Default value: *Yes*.

    -r, --root *RootName*
        New file name is generated using the root: <Root>.<Ext>. Default for
        new file names: <SDFileName><TopologicalAtomTripletsFP>.<Ext>. The
        file type determines <Ext> value. The sdf, fpf, csv, and tsv <Ext>
        values are used for SD, FP, comma/semicolon, and tab delimited text
        files, respectively.This option is ignored for multiple input files.

    -u, --UseTriangleInequality *Yes | No*
        Specify whether to imply triangle distance inequality test to
        distances between atom pairs in atom triplets during generation of
        atom triplets generation. Possible values: *Yes or No*. Default
        value: *No*.

        Triangle distance inequality test implies that distance or binned
        distance between any two atom pairs in an atom triplet must be less
        than the sum of distances or binned distances between other two
        atoms pairs and greater than the difference of their distances.

            For atom triplet ATx-Dyz-ATy-Dxz-ATz-Dxy to satisfy triangle inequality:

            Dyz > |Dxz - Dxy| and Dyz < Dxz + Dxy
            Dxz > |Dyz - Dxy| and Dyz < Dyz + Dxy
            Dxy > |Dyz - Dxz| and Dxy < Dyz + Dxz

    -v, --VectorStringFormat *IDsAndValuesString | IDsAndValuesPairsString |
    ValuesAndIDsString | ValuesAndIDsPairsString*
        Format of fingerprints vector string data in output SD, FP or
        CSV/TSV text file(s) specified by --output option. Possible values:
        *IDsAndValuesString | IDsAndValuesPairsString | ValuesAndIDsString |
        ValuesAndIDsPairsString*. Default value: *IDsAndValuesString*.

        Examples:

            FingerprintsVector;TopologicalAtomTriplets:AtomicInvariantsAtomTypes:M
            inDistance1:MaxDistance10;3096;NumericalValues;IDsAndValuesString;C.X1
            .BO1.H3-D1-C.X1.BO1.H3-D1-C.X3.BO3.H1-D2 C.X1.BO1.H3-D1-C.X2.BO2.H2-D1
            0-C.X3.BO4-D9 C.X1.BO1.H3-D1-C.X2.BO2.H2-D3-N.X3.BO3-D4 C.X1.BO1.H3-D1
            -C.X2.BO2.H2-D4-C.X2.BO2.H2-D5 C.X1.BO1.H3-D1-C.X2.BO2.H2-D6-C.X3....;
            1 2 2 2 2 2 2 2 8 8 4 8 4 4 2 2 2 2 4 2 2 2 4 2 2 2 2 1 2 2 4 4 4 2 2
            2 4 4 4 8 4 4 2 4 4 4 2 4 4 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 8...

            FingerprintsVector;TopologicalAtomTriplets:AtomicInvariantsAtomTypes:M
            inDistance1:MaxDistance10;3096;NumericalValues;IDsAndValuesPairsString
            ;C.X1.BO1.H3-D1-C.X1.BO1.H3-D1-C.X3.BO3.H1-D2 1 C.X1.BO1.H3-D1-C.X2.BO
            2.H2-D10-C.X3.BO4-D9 2 C.X1.BO1.H3-D1-C.X2.BO2.H2-D3-N.X3.BO3-D4 2 C.X
            1.BO1.H3-D1-C.X2.BO2.H2-D4-C.X2.BO2.H2-D5 2 C.X1.BO1.H3-D1-C.X2.BO2.H2
            -D6-C.X3.BO3.H1-D5 2 C.X1.BO1.H3-D1-C.X2.BO2.H2-D6-C.X3.BO3.H1-D7 2...

    -w, --WorkingDir *DirName*
        Location of working directory. Default value: current directory.

EXAMPLES
    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using atomic invariants atom types in
    IDsAndValuesString format and create a SampleTATFP.csv file containing
    sequential compound IDs along with fingerprints vector strings data,
    type:

        % TopologicalAtomTripletsFingerprints.pl -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using atomic invariants atom types in
    IDsAndValuesString format and create SampleTATFP.sdf, SampleTATFP.fpf
    and SampleTATFP.csv files containing sequential compound IDs in CSV file
    along with fingerprints vector strings data, type:

        % TopologicalAtomTripletsFingerprints.pl --output all -r SampleTATFP
          -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using atomic invariants atom types in
    IDsAndValuesPairsString format and create a SampleTATFP.csv file
    containing sequential compound IDs along with fingerprints vector
    strings data, type:

        % TopologicalAtomTripletsFingerprints.pl --VectorStringFormat
          IDsAndValuesPairsString  -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using DREIDING atom types in
    IDsAndValuesString format and create a SampleTATFP.csv file containing
    sequential compound IDs along with fingerprints vector strings data,
    type:

        % TopologicalAtomTripletsFingerprints.pl -a DREIDINGAtomTypes
          -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using E-state atom types in
    IDsAndValuesString format and create a SampleTATFP.csv file containing
    sequential compound IDs along with fingerprints vector strings data,
    type:

        % TopologicalAtomTripletsFingerprints.pl -a EStateAtomTypes
          -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using functional class atom types in
    IDsAndValuesString format and create a SampleTATFP.csv file containing
    sequential compound IDs along with fingerprints vector strings data,
    type:

        % TopologicalAtomTripletsFingerprints.pl -a FunctionalClassAtomTypes
          -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using DREIDING atom types in
    IDsAndValuesString format and create a SampleTATFP.csv file containing
    sequential compound IDs along with fingerprints vector strings data,
    type:

        % TopologicalAtomTripletsFingerprints.pl -a DREIDINGAtomTypes
          -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using MM94 atom types in IDsAndValuesString
    format and create a SampleTATFP.csv file containing sequential compound
    IDs along with fingerprints vector strings data, type:

        % TopologicalAtomTripletsFingerprints.pl -a MMFF94AtomTypes
          -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using SLogP atom types in IDsAndValuesString
    format and create a SampleTATFP.csv file containing sequential compound
    IDs along with fingerprints vector strings data, type:

        % TopologicalAtomTripletsFingerprints.pl -a SLogPAtomTypes
          -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using SYBYL atom types in IDsAndValuesString
    format and create a SampleTATFP.csv file containing sequential compound
    IDs along with fingerprints vector strings data, type:

        % TopologicalAtomTripletsFingerprints.pl -a SYBYLAtomTypes
          -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using TPSA atom types in IDsAndValuesString
    format and create a SampleTATFP.csv file containing sequential compound
    IDs along with fingerprints vector strings data, type:

        % TopologicalAtomTripletsFingerprints.pl -a TPSAAtomTypes
          -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using UFF atom types in IDsAndValuesString
    format and create a SampleTATFP.csv file containing sequential compound
    IDs along with fingerprints vector strings data, type:

        % TopologicalAtomTripletsFingerprints.pl -a UFFAtomTypes
          -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 6 using atomic invariants atom types in
    IDsAndValuesString format and create a SampleTATFP.csv file containing
    sequential compound IDs along with fingerprints vector strings data,
    type:

        % TopologicalAtomTripletsFingerprints.pl -a AtomicInvariantsAtomTypes
         --MinDistance 1 --MaxDistance 6 -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using only AS,X atomic invariants atom types
    in IDsAndValuesString format and create a SampleTATFP.csv file
    containing sequential compound IDs along with fingerprints vector
    strings data, type:

        % TopologicalAtomTripletsFingerprints.pl -a AtomicInvariantsAtomTypes
          --AtomicInvariantsToUse "AS,X" --MinDistance 1 --MaxDistance 6
          -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using atomic invariants atom types in
    IDsAndValuesString format and create a SampleTATFP.csv file containing
    compound ID from molecule name line along with fingerprints vector
    strings data, type:

        % TopologicalAtomTripletsFingerprints.pl -a AtomicInvariantsAtomTypes
          --DataFieldsMode CompoundID -CompoundIDMode MolName
          -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using atomic invariants atom types in
    IDsAndValuesString format and create a SampleTATFP.csv file containing
    compound IDs using specified data field along with fingerprints vector
    strings data, type:

        % TopologicalAtomTripletsFingerprints.pl -a AtomicInvariantsAtomTypes
          --DataFieldsMode CompoundID -CompoundIDMode DataField --CompoundID
          Mol_ID -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using atomic invariants atom types in
    IDsAndValuesString format and create a SampleTATFP.csv file containing
    compound ID using combination of molecule name line and an explicit
    compound prefix along with fingerprints vector strings data, type:

        % TopologicalAtomTripletsFingerprints.pl -a AtomicInvariantsAtomTypes
          --DataFieldsMode CompoundID -CompoundIDMode MolnameOrLabelPrefix
          --CompoundID Cmpd --CompoundIDLabel MolID -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using atomic invariants atom types in
    IDsAndValuesString format and create a SampleTATFP.csv file containing
    specific data fields columns along with fingerprints vector strings
    data, type:

        % TopologicalAtomTripletsFingerprints.pl -a AtomicInvariantsAtomTypes
          --DataFieldsMode Specify --DataFields Mol_ID -r SampleTATFP
          -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using atomic invariants atom types in
    IDsAndValuesString format and create a SampleTATFP.csv file containing
    common data fields columns along with fingerprints vector strings data,
    type:

        % TopologicalAtomTripletsFingerprints.pl -a AtomicInvariantsAtomTypes
          --DataFieldsMode Common -r SampleTATFP -o Sample.sdf

    To generate topological atom triplets fingerprints corresponding to bond
    distances from 1 through 10 using atomic invariants atom types in
    IDsAndValuesString format and create SampleTATFP.sdf, SampleTATFP.fpf
    and SampleTATFP.csv files containing all data fields columns in CSV file
    along with fingerprints data, type:

        % TopologicalAtomTripletsFingerprints.pl -a AtomicInvariantsAtomTypes
          --DataFieldsMode All  --output all -r SampleTATFP
          -o Sample.sdf

AUTHOR
    Manish Sud <msud@san.rr.com>

SEE ALSO
    InfoFingerprintsFiles.pl, SimilarityMatricesFingerprints.pl,
    AtomNeighborhoodsFingerprints.pl, ExtendedConnectivityFingerprints.pl,
    MACCSKeysFingerprints.pl, PathLengthFingerprints.pl,
    TopologicalAtomTorsionsFingerprints.pl,
    TopologicalPharmacophoreAtomPairsFingerprints.pl,
    TopologicalPharmacophoreAtomTripletsFingerprints.pl

COPYRIGHT
    Copyright (C) 2015 Manish Sud. All rights reserved.

    This file is part of MayaChemTools.

    MayaChemTools is free software; you can redistribute it and/or modify it
    under the terms of the GNU Lesser General Public License as published by
    the Free Software Foundation; either version 3 of the License, or (at
    your option) any later version.

