NAME
    AtomTypesFingerprints

SYNOPSIS
    use Fingerprints::AtomTypesFingerprints;

    use Fingerprints::AtomTypesFingerprints qw(:all);

DESCRIPTION
    AtomTypesFingerprints class provides the following methods:

    new, GenerateFingerprints, GetDescription, SetAtomIdentifierType,
    SetAtomTypesSetToUse, SetAtomicInvariantsToUse,
    SetFunctionalClassesToUse, SetType, StringifyAtomTypesFingerprints

    AtomTypesFingerprints is derived from Fingerprints class which in turn
    is derived from ObjectProperty base class that provides methods not
    explicitly defined in AtomNeighborhoodsFingerprints, Fingerprints or
    ObjectProperty classes using Perl's AUTOLOAD functionality. These
    methods are generated on-the-fly for a specified object property:

        Set<PropertyName>(<PropertyValue>);
        $PropertyValue = Get<PropertyName>();
        Delete<PropertyName>();

    The current release of MayaChemTools supports generation of
    AtomTypesFingerpritns corresponding to following AtomIdentifierTypes:

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

    Based on the values specified for AtomIdentifierType along with other
    specified parameters such as AtomicInvariantsToUse and
    FunctionalClassesToUse, initial atom types are assigned to all
    non-hydrogen atoms or all atoms in a molecule.

    Using the assigned atom types and specified Type, one of the following
    types of fingerprints are generated:

        AtomTypesCount - A vector containing count of atom types
        AtomTypesBits - A bit vector indicating presence/absence of atom types

    For *AtomTypesCount* fingerprints, two types of atom types set size is
    allowed:

        ArbitrarySize - Corresponds to only atom types detected in molecule
        FixedSize - Corresponds to fixed number of atom types previously defined

    For *AtomTypesBits* fingerprints, only *FixedSize* atom type set is
    allowed.

    *ArbitrarySize* corresponds to atom types detected in a molecule where
    as *FixedSize* implies a fix number of all possible atom types
    previously defined for a specific *AtomIdentifierType*.

    Fix number of all possible atom types for supported
    *AtomIdentifierTypes* in current release of MayaChemTools are:

        AtomIdentifier       Total    TotalWithoutHydrogens

        DREIDINGAtomTypes    37       34
        EStateAtomTypes      109      87
        MMFF94AtomTypes      212      171
        SLogPAtomTypes       72       67
        SYBYLAtomTypes       45       44
        TPSAAtomTypes        47       47
        UFFAtomTypes         126      124

    Combination of Type and AtomTypesSetToUse along with
    AtomtomIdentifierType allows generation of following different atom
    types fingerprints:

        Type                  AtomIdentifierType           AtomTypesSetToUse

        AtomTypesCount        AtomicInvariantsAtomTypes    ArbitrarySize

        AtomTypesCount        DREIDINGAtomTypes            ArbitrarySize
        AtomTypesCount        DREIDINGAtomTypes            FixedSize
        AtomTypesBits         DREIDINGAtomTypes            FixedSize

        AtomTypesCount        EStateAtomTypes              ArbitrarySize
        AtomTypesCount        EStateAtomTypes              FixedSize
        AtomTypesBits         EStateAtomTypes              FixedSize

        AtomTypesCount        FunctionalClassAtomTypes     ArbitrarySize

        AtomTypesCount        MMFF94AtomTypes              ArbitrarySize
        AtomTypesCount        MMFF94AtomTypes              FixedSize
        AtomTypesBits         MMFF94AtomTypes              FixedSize

        AtomTypesCount        SLogPAtomTypes               ArbitrarySize
        AtomTypesCount        SLogPAtomTypes               FixedSize
        AtomTypesBits         SLogPAtomTypes               FixedSize

        AtomTypesCount        SYBYLAtomTypes               ArbitrarySize
        AtomTypesCount        SYBYLAtomTypes               FixedSize
        AtomTypesBits         SYBYLAtomTypes               FixedSize

        AtomTypesCount        TPSAAtomTypes                FixedSize
        AtomTypesBits         TPSAAtomTypes                FixedSize

        AtomTypesCount        UFFAtomTypes                 ArbitrarySize
        AtomTypesCount        UFFAtomTypes                 FixedSize
        AtomTypesBits         UFFAtomTypes                 FixedSize

    The current release of MayaChemTools generates the following types of
    atom types fingerprints bit-vector and vector strings:

        FingerprintsVector;AtomTypesCount:AtomicInvariantsAtomTypes:ArbitraryS
        ize;10;NumericalValues;IDsAndValuesString;C.X1.BO1.H3 C.X2.BO2.H2 C.X2
        .BO3.H1 C.X3.BO3.H1 C.X3.BO4 F.X1.BO1 N.X2.BO2.H1 N.X3.BO3 O.X1.BO1.H1
        O.X1.BO2;2 4 14 3 10 1 1 1 3 2

        FingerprintsVector;AtomTypesCount:DREIDINGAtomTypes:ArbitrarySize;8;Nu
        mericalValues;IDsAndValuesString;C_2 C_3 C_R F_ N_3 N_R O_2 O_3;2 9 22
        1 1 1 2 3

        FingerprintsVector;AtomTypesCount:DREIDINGAtomTypes:FixedSize;34;Order
        edNumericalValues;IDsAndValuesString;B_3 B_2 C_3 C_R C_2 C_1 N_3 N_R N
        _2 N_1 O_3 O_R O_2 O_1 F_ Al3 Si3 P_3 S_3 Cl Ga3 Ge3 As3 Se3 Br In3 Sn
        3 Sb3 Te3 I_ Na Ca Fe Zn;0 0 9 22 2 0 1 1 0 0 3 0 2 0 1 0 0 0 0 0 0 0 
        0 0 0 0 0 0 0 0 0 0 0 0

        FingerprintsBitVector;AtomTypesBits:DREIDINGAtomTypes:FixedSize;34;Bin
        aryString;Ascending;0011101100101010000000000000000000000000

        FingerprintsVector;AtomTypesCount:EStateAtomTypes:ArbitrarySize;11;Num
        ericalValues;IDsAndValuesString;aaCH aasC aasN dO dssC sCH3 sF sOH ssC
        H2 ssNH sssCH;14 8 1 2 2 2 1 3 4 1 3

        FingerprintsVector;AtomTypesCount:EStateAtomTypes:FixedSize;87;Ordered
        NumericalValues;IDsAndValuesString;sLi ssBe ssssBem sBH2 ssBH sssB sss
        sBm sCH3 dCH2 ssCH2 tCH dsCH aaCH sssCH ddC tsC dssC aasC aaaC ssssC s
        NH3p sNH2 ssNH2p dNH ssNH aaNH tN sssNHp dsN aaN sssN ddsN aasN ss...;
        0 0 0 0 0 0 0 2 0 4 0 0 14 3 0 0 2 8 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 3 2 0 0
        0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0...

        FingerprintsBitVector;AtomTypesBits:EStateAtomTypes:FixedSize;87;Binar
        yString;Ascending;0000000101001100110000001000000010110000100000000000
        000000000000000000000000000000000000

        FingerprintsVector;AtomTypesCount:FunctionalClassAtomTypes:ArbitrarySi
        ze;8;NumericalValues;IDsAndValuesString;Ar Ar.HBA HBA HBA.HBD HBD Hal 
        NI None;22 1 2 3 1 1 1 10

        FingerprintsVector;AtomTypesCount:MMFF94AtomTypes:ArbitrarySize;13;Num
        ericalValues;IDsAndValuesString;C5A C5B C=ON CB COO CR F N5 NC=O O=CN
        O=CO OC=O OR;2 2 1 18 1 9 1 1 1 1 1 1 2

        FingerprintsVector;AtomTypesCount:MMFF94AtomTypes:FixedSize;171;Ordere
        dNumericalValues;IDsAndValuesString;CR C=C CSP2 C=O C=N CGD C=OR C=ON
        CONN COO COON COOO C=OS C=S C=SN CSO2 CS=O CSS C=P CSP =C= OR OC=O OC=
        C OC=N OC=S ONO2 ON=O OSO3 OSO2 OSO OS=O -OS OPO3 OPO2 OPO -OP -O-...;
        9 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0
        0 0 0 0 1 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
        0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18 0 0 0 0 0 0 0 0 ...

        FingerprintsBitVector;AtomTypesBits:MMFF94AtomTypes:FixedSize;171;Bina
        ryString;Ascending;100000010100000000000110000000000000000101000000100
        0100000000000000000000000000000000000000000100000000000000000000000000
        0000000011000000000000000001000000000000000000000000000

        FingerprintsVector;AtomTypesCount:SLogPAtomTypes:ArbitrarySize;16;Nume
        ricalValues;IDsAndValuesString;C1 C10 C11 C14 C18 C20 C21 C22 C5 CS F
        N11 N4 O10 O2 O9;5 1 1 1 14 4 2 1 2 2 1 1 1 1 3 1

        FingerprintsVector;AtomTypesCount:SLogPAtomTypes:FixedSize;67;OrderedN
        umericalValues;IDsAndValuesString;C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C
        12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 CS N1 N
        2 N3 N4 N5 N6 N7 N8 N9 N10 N11 N12 N13 N14 NS O1 O2 O3 O4 O5 O6 O7 O8
        O9 O10 O11 O12 OS F Cl Br I Hal P S1 S2 S3 Me1 Me2;5 0 0 0 2 0 0 0 0 1
        1 0 0 1 0 0 0 14 0 4 2 1 0 0 0 0 0 2 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0...

        FingerprintsBitVector;AtomTypesBits:SLogPAtomTypes:FixedSize;67;Binary
        String;Ascending;10001000011001000101110000010001000000100000100000011
        0001000000000000000

        FingerprintsVector;AtomTypesCount:SYBYLAtomTypes:ArbitrarySize;9;Numer
        icalValues;IDsAndValuesString;C.2 C.3 C.ar F N.am N.ar O.2 O.3 O.co2;2
        9 22 1 1 1 1 2 2

        FingerprintsVector;AtomTypesCount:SYBYLAtomTypes:FixedSize;44;OrderedN
        umericalValues;IDsAndValuesString;C.3 C.2 C.1 C.ar C.cat N.3 N.2 N.1 N
        .ar N.am N.pl3 N.4 O.3 O.2 O.co2 S.3 S.2 S.o S.o2 P.3 F Cl Br I ANY HA
        L HET Li Na Mg Al Si K Ca Cr.th Cr.oh Mn Fe Co.oh Cu Zn Se Mo Sn;9 2 0
        22 0 0 0 0 1 1 0 0 2 1 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
        0 0 0 0 0 0 0

        FingerprintsBitVector;AtomTypesBits:SYBYLAtomTypes:FixedSize;44;Binary
        String;Ascending;110100001100111000001000000000000000000000000000

        FingerprintsVector;AtomTypesCount:TPSAAtomTypes:FixedSize;47;OrderedNu
        mericalValues;IDsAndValuesString;N1 N2 N3 N4 N5 N6 N7 N8 N9 N10 N11 N1
        2 N13 N14 N15 N16 N17 N18 N19 N20 N21 N22 N23 N24 N25 N26 N O1 O2 O3 O
        4 O5 O6 O S1 S2 S3 S4 S5 S6 S7 S P1 P2 P3 P4 P;0 0 0 0 0 0 1 0 0 0 0 0
        0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

        FingerprintsBitVector;AtomTypesBits:TPSAAtomTypes:FixedSize;47;BinaryS
        tring;Ascending;000000100000000000001000000001100000000000000000

        FingerprintsVector;AtomTypesCount:UFFAtomTypes:ArbitrarySize;8;Numeric
        alValues;IDsAndValuesString;C_2 C_3 C_R F_ N_3 N_R O_2 O_3;2 9 22 1 1
        1 2 3

        FingerprintsVector;AtomTypesCount:UFFAtomTypes;124;OrderedNumerical
        Values;IDsAndValuesString;He4+4 Li Be3+2 B_3 B_2 C_3 C_R C_2 C_1 N_3 N_
        R N_2 N_1 O_3 O_3_z O_R O_2 O_1 F_ Ne4+4 Na Mg3+2 Al3 Si3 P_3+3 P_3+5 P
        _3+q S_3+2 S_3+4 S_3+6 S_R S_2 Cl Ar4+4 K_ Ca6+2 Sc3+3 Ti3+4 Ti6+4 V_3+
        ;0 0 0 0 0 12 0 3 0 3 0 1 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
        0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ...

        FingerprintsVector;AtomTypesCount:UFFAtomTypes:FixedSize;124;OrderedNu
        mericalValues;IDsAndValuesString;He4+4 Li Be3+2 B_3 B_2 C_3 C_R C_2 C_
        1 N_3 N_R N_2 N_1 O_3 O_3_z O_R O_2 O_1 F_ Ne4+4 Na Mg3+2 Al3 Si3 P_3+
        3 P_3+5 P_3+q S_3+2 S_3+4 S_3+6 S_R S_2 Cl Ar4+4 K_ Ca6+2 Sc3+3 Ti...;
        0 0 0 0 0 9 22 2 0 1 1 0 0 3 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
        0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
        0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0...

        FingerprintsBitVector;AtomTypesBits:UFFAtomTypes:FixedSize;124;BinaryS
        tring;Ascending;000001110110010010100000000000000000000000000000000000
        0000000000000000000000000000000000000000000000000000000000000000000000

  METHODS
    new
            $NewAtomTypesFingerprints = new AtomTypesFingerprints(%NamesAndValues);

        Using specified *AtomTypesFingerprints* property names and values
        hash, new method creates a new object and returns a reference to
        newly created PathLengthFingerprints object. By default, the
        following properties are initialized:

            Molecule = '';
            Type = ''
            AtomIdentifierType = ''
            AtomTypesSetToUse = ''
            IgnoreHydrogens = 1
            AtomicInvariantsToUse = ['AS', 'X', 'BO', 'H', 'FC', 'MN']
            FunctionalClassesToUse = ['HBD', 'HBA', 'PI', 'NI', 'Ar', 'Hal']

        Examples:

            $AtomTypesFingerprints = new AtomTypesFingerprints(
                                      'Molecule' => $Molecule,
                                      'Type' => 'AtomTypesCount',
                                      'AtomIdentifierType' =>
                                                      'AtomicInvariantsAtomTypes');

            $AtomTypesFingerprints = new AtomTypesFingerprints(
                                      'Molecule' => $Molecule,
                                      'Type' => 'AtomTypesCount',
                                      'AtomIdentifierType' =>
                                                      'AtomicInvariantsAtomTypes',
                                      'AtomicInvariantsToUse' =>
                                                      ['AS', 'X', 'BO', 'H', 'FC'] );

            $AtomTypesFingerprints = new AtomTypesFingerprints(
                                      'Molecule' => $Molecule,
                                      'Type' => 'AtomTypesCount',
                                      'AtomIdentifierType' =>
                                                      'DREIDINGAtomTypes');

            $AtomTypesFingerprints = new AtomTypesFingerprints(
                                      'Molecule' => $Molecule,
                                      'Type' => 'AtomTypesCount',
                                      'AtomIdentifierType' =>
                                                      'EStateAtomTypes',
                                      'AtomTypesSetToUse' =>
                                                      'ArbitrarySize');

            $AtomTypesFingerprints = new AtomTypesFingerprints(
                                      'Molecule' => $Molecule,
                                      'Type' => 'AtomTypesCount',
                                      'AtomIdentifierType' =>
                                                      'SLogPAtomTypes',
                                      'AtomTypesSetToUse' =>
                                                      'FixedSize');

            $AtomTypesFingerprints = new AtomTypesFingerprints(
                                      'Molecule' => $Molecule,
                                      'Type' => 'AtomTypesBits',
                                      'AtomIdentifierType' =>
                                                      'MMFF94AtomTypes',
                                      'AtomTypesSetToUse' =>
                                                      'FixedSize');

            $AtomTypesFingerprints->GenerateFingerprints();
            print "$AtomTypesFingerprints\n";

    GenerateFingerprints
            $AtomTypesFingerprints->GenerateFingerprints();

        Generates atom types fingerprints and returns
        *AtomTypesFingerprints*.

    GetDescription
            $Description = $AtomTypesFingerprints->GetDescription();

        Returns a string containing description of atom types fingerprints.

    SetAtomIdentifierType
            $AtomTypesFingerprints->SetAtomIdentifierType($IdentifierType);

        Sets atom *IdentifierType* to use during atom types fingerprints
        generation and returns *AtomTypesFingerprints*.

        Possible values: *AtomicInvariantsAtomTypes, DREIDINGAtomTypes,
        EStateAtomTypes, FunctionalClassAtomTypes, MMFF94AtomTypes,
        SLogPAtomTypes, SYBYLAtomTypes, TPSAAtomTypes, UFFAtomTypes*.

    SetAtomTypesSetToUse
            $AtomTypesFingerprints->SetAtomTypesSetToUse($Value);

        Sets *Value* of *AtomTypesSetToUse* and returns
        *AtomTypesFingerprints*. Possible values: *ArbitrarySize or
        FixedSize*. Default for *AtomTypesCount* value of AtomTypesSetToUse:
        *ArbitrarySize*.

    SetAtomicInvariantsToUse
            $AtomTypesFingerprints->SetAtomicInvariantsToUse($ValuesRef);
            $AtomTypesFingerprints->SetAtomicInvariantsToUse(@Values);

        Sets atomic invariants to use during *AtomicInvariantsAtomTypes*
        value of *AtomIdentifierType* for atom neighborhood fingerprints
        generation and returns *AtomTypesFingerprints*.

        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.

    SetFunctionalClassesToUse
            $AtomTypesFingerprints->SetFunctionalClassesToUse($ValuesRef);
            $AtomTypesFingerprints->SetFunctionalClassesToUse(@Values);

        Sets functional classes invariants to use during
        *FunctionalClassAtomTypes* value of *AtomIdentifierType* for atom
        types fingerprints generation and returns *AtomTypesFingerprints*.

        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 or None

        *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

    SetType
            $AtomTypesFingerprints->SetType($Type);

        Sets type of AtomTypes fingerpritns and returns
        *AtomTypesFingerprints*. Possible values: *AtomTypesFingerprintsBits
        or AtomTypesFingerprintsCount*.

    StringifyAtomTypesFingerprints
            $String = $AtomTypesFingerprints->StringifyAtomTypesFingerprints();

        Returns a string containing information about
        *AtomTypesFingerprints* object.

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

SEE ALSO
    Fingerprints.pm, FingerprintsStringUtil.pm,
    AtomNeighborhoodsFingerprints.pm, EStateIndiciesFingerprints.pm,
    ExtendedConnectivityFingerprints.pm, MACCSKeys.pm,
    PathLengthFingerprints.pm, TopologicalAtomPairsFingerprints.pm,
    TopologicalAtomTripletsFingerprints.pm,
    TopologicalAtomTorsionsFingerprints.pm,
    TopologicalPharmacophoreAtomPairsFingerprints.pm,
    TopologicalPharmacophoreAtomTripletsFingerprints.pm

COPYRIGHT
    Copyright (C) 2018 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.

