Mercurial > repos > deepakjadmin > mayatool3_test3

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.\" ========================================================================
.\"
.IX Title "MACCSKEYS 1"
.TH MACCSKEYS 1 "2015-03-29" "perl v5.14.2" "MayaChemTools"
.\" For nroff, turn off justification.  Always turn off hyphenation; it makes
.\" way too many mistakes in technical documents.
.if n .ad l
.nh
.SH "NAME"
MACCSKeys
.SH "SYNOPSIS"
.IX Header "SYNOPSIS"
use Fingerprints::MACCSKeys;
.PP
use Fingerprints::MACCSKeys qw(:all);
.SH "DESCRIPTION"
.IX Header "DESCRIPTION"
\&\fBMACCSKeys\fR [ Ref 45\-47 ] class provides the following methods:
.PP
new, GenerateFingerprints, GenerateMACCSKeys, GetDescription, SetSize, SetType,
StringifyMACCSKeys
.PP
\&\fBMACCSKeys\fR is derived from \fBFingerprints\fR class which in turn is  derived from
\&\fBObjectProperty\fR base class that provides methods not explicitly defined in \fBMACCSKeys\fR,
\&\fBFingerprints\fR or \fBObjectProperty\fR classes using Perl's \s-1AUTOLOAD\s0 functionality. These
methods are generated on-the-fly for a specified object property:
.PP
.Vb 3
\&    Set<PropertyName>(<PropertyValue>);
\&    $PropertyValue = Get<PropertyName>();
\&    Delete<PropertyName>();
.Ve
.PP
For each \s-1MACCS\s0 (Molecular ACCess System) keys definition, atoms are processed to
determine their membership to the key and the appropriate molecular fingerprints strings
are generated. An atom can belong to multiple \s-1MACCS\s0 keys.
.PP
For \fIMACCSKeyBits\fR value of \fBType\fR option, a fingerprint bit-vector string containing
zeros and ones is generated and for \fIMACCSKeyCount\fR value, a fingerprint vector string
corresponding to number of \s-1MACCS\s0 keys [ Ref 45\-47 ] is generated.
.PP
\&\fIMACCSKeyBits or MACCSKeyCount\fR values for \fBType\fR along with two possible
\&\fI166 | 322\fR  values of \fBSize\fR supports generation of four different types of \s-1MACCS\s0
keys fingerprint: \fIMACCS166KeyBits, MACCS166KeyCount, MACCS322KeyBits, MACCS322KeyCount\fR.
.PP
The current release of MayaChemTools generates the following types of \s-1MACCS\s0 keys
fingerprints bit-vector and vector strings:
.PP
.Vb 4
\&    FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000
\&    0000000000000000000000000000000001001000010010000000010010000000011100
\&    0100101010111100011011000100110110000011011110100110111111111111011111
\&    11111111111110111000
\&
\&    FingerprintsBitVector;MACCSKeyBits;166;HexadecimalString;Ascending;000
\&    000000021210210e845f8d8c60b79dffbffffd1
\&
\&    FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011
\&    1110011111100101111111000111101100110000000000000011100010000000000000
\&    0000000000000000000000000000000000000000000000101000000000000000000000
\&    0000000000000000000000000000000000000000000000000000000000000000000000
\&    0000000000000000000000000000000000000011000000000000000000000000000000
\&    0000000000000000000000000000000000000000
\&
\&    FingerprintsBitVector;MACCSKeyBits;322;HexadecimalString;Ascending;7d7
\&    e7af3edc000c1100000000000000500000000000000000000000000000000300000000
\&    000000000
\&
\&    FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri
\&    ng;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 1 0 0 3 0 0 0 0 4 0 0 2 0 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0
\&    0 0 0 0 1 1 8 0 0 0 1 0 0 1 0 1 0 1 0 3 1 3 1 0 0 0 1 2 0 11 1 0 0 0
\&    5 0 0 1 2 0 1 1 0 0 0 0 0 1 1 0 1 1 1 1 0 4 0 0 1 1 0 4 6 1 1 1 2 1 1
\&    3 5 2 2 0 5 3 5 1 1 2 5 1 2 1 2 4 8 3 5 5 2 2 0 3 5 4 1
\&
\&    FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri
\&    ng;14 8 2 0 2 0 4 4 2 1 4 0 0 2 5 10 5 2 1 0 0 2 0 5 13 3 28 5 5 3 0 0
\&    0 4 2 1 1 0 1 1 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22 5 3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11 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 ...
.Ve
.SS "\s-1METHODS\s0"
.IX Subsection "METHODS"
.IP "\fBnew\fR" 4
.IX Item "new"
.Vb 1
\&    $NewMACCSKeys = new MACCSKeys(%NamesAndValues);
.Ve
.Sp
Using specified \fIMACCSKeys\fR property names and values hash, \fBnew\fR method creates a new object
and returns a reference to newly created \fBPathLengthFingerprints\fR object. By default, the
following properties are initialized:
.Sp
.Vb 3
\&    Molecule = \*(Aq\*(Aq;
\&    Type = \*(Aq\*(Aq
\&    Size = \*(Aq\*(Aq
.Ve
.Sp
Examples:
.Sp
.Vb 3
\&    $MACCSKeys = new MACCSKeys(\*(AqMolecule\*(Aq => $Molecule,
\&                               \*(AqType\*(Aq => \*(AqMACCSKeyBits\*(Aq,
\&                               \*(AqSize\*(Aq => 166);
\&
\&    $MACCSKeys = new MACCSKeys(\*(AqMolecule\*(Aq => $Molecule,
\&                               \*(AqType\*(Aq => \*(AqMACCSKeyCount\*(Aq,
\&                               \*(AqSize\*(Aq => 166);
\&
\&    $MACCSKeys = new MACCSKeys(\*(AqMolecule\*(Aq => $Molecule,
\&                               \*(AqType\*(Aq => \*(AqMACCSKeyBit\*(Aq,
\&                               \*(AqSize\*(Aq => 322);
\&
\&    $MACCSKeys = new MACCSKeys(\*(AqMolecule\*(Aq => $Molecule,
\&                               \*(AqType\*(Aq => \*(AqMACCSKeyCount\*(Aq,
\&                               \*(AqSize\*(Aq => 322);
\&
\&    $MACCSKeys\->GenerateMACCSKeys();
\&    print "$MACCSKeys\en";
.Ve
.IP "\fBGetDescription\fR" 4
.IX Item "GetDescription"
.Vb 1
\&    $Description = $MACCSKeys\->GetDescription();
.Ve
.Sp
Returns a string containing description of \s-1MACCS\s0 keys fingerprints.
.IP "\fBGenerateMACCSKeys or GenerateFingerprints\fR" 4
.IX Item "GenerateMACCSKeys or GenerateFingerprints"
.Vb 1
\&    $MACCSKeys = $MACCSKeys\->GenerateMACCSKeys();
.Ve
.Sp
Generates \s-1MACCS\s0 keys fingerprints and returns \fIMACCSKeys\fR.
.Sp
For \fIMACCSKeyBits\fR value of \fBType\fR, a fingerprint bit-vector string containing
zeros and ones is generated and for \fIMACCSKeyCount\fR value, a fingerprint vector string
corresponding to number of \s-1MACCS\s0 keys is generated.
.Sp
\&\fIMACCSKeyBits or MACCSKeyCount\fR values for \fBType\fR option along with two possible
\&\fI166 | 322\fR  values of \fBSize\fR supports generation of four different types of \s-1MACCS\s0
keys fingerprint: \fIMACCS166KeyBits, MACCS166KeyCount, MACCS322KeyBits, MACCS322KeyCount\fR.
.Sp
Definition of \s-1MACCS\s0 keys uses the following atom and bond symbols to define atom and
bond environments:
.Sp
.Vb 1
\&    Atom symbols for 166 keys [ Ref 47 ]:
\&
\&    A : Any valid periodic table element symbol
\&    Q  : Hetro atoms; any non\-C or non\-H atom
\&    X  : Halogens; F, Cl, Br, I
\&    Z  : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I
\&
\&    Atom symbols for 322 keys [ Ref 46 ]:
\&
\&    A : Any valid periodic table element symbol
\&    Q  : Hetro atoms; any non\-C or non\-H atom
\&    X  : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I
\&    Z is neither defined nor used
\&
\&    Bond types:
\&
\&    \-  : Single
\&    =  : Double
\&    T  : Triple
\&    #  : Triple
\&    ~  : Single or double query bond
\&    %  : An aromatic query bond
\&
\&    None : Any bond type; no explicit bond specified
\&
\&    $  : Ring bond; $ before a bond type specifies ring bond
\&    !  : Chain or non\-ring bond; ! before a bond type specifies chain bond
\&
\&    @  : A ring linkage and the number following it specifies the
\&         atoms position in the line, thus @1 means linked back to the first
\&         atom in the list.
\&
\&    Aromatic: Kekule or Arom5
\&
\&    Kekule: Bonds in 6\-membered rings with alternate single/double bonds
\&            or perimeter bonds
\&    Arom5:  Bonds in 5\-membered rings with two double bonds and a hetro
\&            atom at the apex of the ring.
.Ve
.Sp
\&\s-1MACCS\s0 166 keys [ Ref 45\-47 ] are defined as follows:
.Sp
.Vb 1
\&    Key Description
\&
\&    1   ISOTOPE
\&    2   103 < ATOMIC NO. < 256
\&    3   GROUP IVA,VA,VIA PERIODS 4\-6 (Ge...)
\&    4   ACTINIDE
\&    5   GROUP IIIB,IVB (Sc...)
\&    6   LANTHANIDE
\&    7   GROUP VB,VIB,VIIB (V...)
\&    8   QAAA@1
\&    9   GROUP VIII (Fe...)
\&    10  GROUP IIA (ALKALINE EARTH)
\&    11  4M RING
\&    12  GROUP IB,IIB (Cu...)
\&    13  ON(C)C
\&    14  S\-S
\&    15  OC(O)O
\&    16  QAA@1
\&    17  CTC
\&    18  GROUP IIIA (B...)
\&    19  7M RING
\&    20  SI
\&    21  C=C(Q)Q
\&    22  3M RING
\&    23  NC(O)O
\&    24  N\-O
\&    25  NC(N)N
\&    26  C$=C($A)$A
\&    27  I
\&    28  QCH2Q
\&    29  P
\&    30  CQ(C)(C)A
\&    31  QX
\&    32  CSN
\&    33  NS
\&    34  CH2=A
\&    35  GROUP IA (ALKALI METAL)
\&    36  S HETEROCYCLE
\&    37  NC(O)N
\&    38  NC(C)N
\&    39  OS(O)O
\&    40  S\-O
\&    41  CTN
\&    42  F
\&    43  QHAQH
\&    44  OTHER
\&    45  C=CN
\&    46  BR
\&    47  SAN
\&    48  OQ(O)O
\&    49  CHARGE
\&    50  C=C(C)C
\&    51  CSO
\&    52  NN
\&    53  QHAAAQH
\&    54  QHAAQH
\&    55  OSO
\&    56  ON(O)C
\&    57  O HETEROCYCLE
\&    58  QSQ
\&    59  Snot%A%A
\&    60  S=O
\&    61  AS(A)A
\&    62  A$A!A$A
\&    63  N=O
\&    64  A$A!S
\&    65  C%N
\&    66  CC(C)(C)A
\&    67  QS
\&    68  QHQH (&...)
\&    69  QQH
\&    70  QNQ
\&    71  NO
\&    72  OAAO
\&    73  S=A
\&    74  CH3ACH3
\&    75  A!N$A
\&    76  C=C(A)A
\&    77  NAN
\&    78  C=N
\&    79  NAAN
\&    80  NAAAN
\&    81  SA(A)A
\&    82  ACH2QH
\&    83  QAAAA@1
\&    84  NH2
\&    85  CN(C)C
\&    86  CH2QCH2
\&    87  X!A$A
\&    88  S
\&    89  OAAAO
\&    90  QHAACH2A
\&    91  QHAAACH2A
\&    92  OC(N)C
\&    93  QCH3
\&    94  QN
\&    95  NAAO
\&    96  5M RING
\&    97  NAAAO
\&    98  QAAAAA@1
\&    99  C=C
\&    100 ACH2N
\&    101 8M RING
\&    102 QO
\&    103 CL
\&    104 QHACH2A
\&    105 A$A($A)$A
\&    106 QA(Q)Q
\&    107 XA(A)A
\&    108 CH3AAACH2A
\&    109 ACH2O
\&    110 NCO
\&    111 NACH2A
\&    112 AA(A)(A)A
\&    113 Onot%A%A
\&    114 CH3CH2A
\&    115 CH3ACH2A
\&    116 CH3AACH2A
\&    117 NAO
\&    118 ACH2CH2A > 1
\&    119 N=A
\&    120 HETEROCYCLIC ATOM > 1 (&...)
\&    121 N HETEROCYCLE
\&    122 AN(A)A
\&    123 OCO
\&    124 QQ
\&    125 AROMATIC RING > 1
\&    126 A!O!A
\&    127 A$A!O > 1 (&...)
\&    128 ACH2AAACH2A
\&    129 ACH2AACH2A
\&    130 QQ > 1 (&...)
\&    131 QH > 1
\&    132 OACH2A
\&    133 A$A!N
\&    134 X (HALOGEN)
\&    135 Nnot%A%A
\&    136 O=A > 1
\&    137 HETEROCYCLE
\&    138 QCH2A > 1 (&...)
\&    139 OH
\&    140 O > 3 (&...)
\&    141 CH3 > 2 (&...)
\&    142 N > 1
\&    143 A$A!O
\&    144 Anot%A%Anot%A
\&    145 6M RING > 1
\&    146 O > 2
\&    147 ACH2CH2A
\&    148 AQ(A)A
\&    149 CH3 > 1
\&    150 A!A$A!A
\&    151 NH
\&    152 OC(C)C
\&    153 QCH2A
\&    154 C=O
\&    155 A!CH2!A
\&    156 NA(A)A
\&    157 C\-O
\&    158 C\-N
\&    159 O > 1
\&    160 CH3
\&    161 N
\&    162 AROMATIC
\&    163 6M RING
\&    164 O
\&    165 RING
\&    166         FRAGMENTS
.Ve
.Sp
\&\s-1MACCS\s0 322 keys set as defined in tables 1, 2 and 3 [ Ref 46 ] include:
.Sp
.Vb 3
\&    o 26 atom properties of type P, as listed in Table 1
\&    o 32 one\-atom environments, as listed in Table 3
\&    o 264 atom\-bond\-atom combinations listed in Table 4
.Ve
.Sp
Total number of keys in three tables is : 322
.Sp
Atom symbol, X, used for 322 keys [ Ref 46 ] doesn't refer to Halogens as it does for 166 keys. In
order to keep the definition of 322 keys consistent with the published definitions, the symbol X is
used to imply \*(L"others\*(R" atoms, but it's internally mapped to symbol X as defined for 166 keys
during the generation of key values.
.Sp
Atom properties-based keys (26):
.Sp
.Vb 10
\&    Key   Description
\&    1     A(AAA) or AA(A)A \- atom with at least three neighbors
\&    2     Q \- heteroatom
\&    3     Anot%not\-A \- atom involved in one or more multiple bonds, not aromatic
\&    4     A(AAAA) or AA(A)(A)A \- atom with at least four neighbors
\&    5     A(QQ) or QA(Q) \- atom with at least two heteroatom neighbors
\&    6     A(QQQ) or QA(Q)Q \- atom with at least three heteroatom neighbors
\&    7     QH \- heteroatom with at least one hydrogen attached
\&    8     CH2(AA) or ACH2A \- carbon with at least two single bonds and at least
\&          two hydrogens attached
\&    9     CH3(A) or ACH3 \- carbon with at least one single bond and at least three
\&          hydrogens attached
\&    10    Halogen
\&    11    A(\-A\-A\-A) or A\-A(\-A)\-A \- atom has at least three single bonds
\&    12    AAAAAA@1 > 2 \- atom is in at least two different six\-membered rings
\&    13    A($A$A$A) or A$A($A)$A \- atom has more than two ring bonds
\&    14    A$A!A$A \- atom is at a ring/chain boundary. When a comparison is done
\&          with another atom the path passes through the chain bond.
\&    15    Anot%A%Anot%A \- atom is at an aromatic/nonaromatic boundary. When a
\&          comparison is done with another atom the path
\&          passes through the aromatic bond.
\&    16    A!A!A  \- atom with more than one chain bond
\&    17    A!A$A!A \- atom is at a ring/chain boundary. When a comparison is done
\&          with another atom the path passes through the ring bond.
\&    18    A%Anot%A%A \- atom is at an aromatic/nonaromatic boundary. When a
\&          comparison is done with another atom the
\&          path passes through the nonaromatic bond.
\&    19    HETEROCYCLE \- atom is a heteroatom in a ring.
\&    20    rare properties: atom with five or more neighbors, atom in
\&          four or more rings, or atom types other than
\&          H, C, N, O, S, F, Cl, Br, or I
\&    21    rare properties: atom has a charge, is an isotope, has two or
\&          more multiple bonds, or has a triple bond.
\&    22    N \- nitrogen
\&    23    S \- sulfur
\&    24    O \- oxygen
\&    25    A(AA)A(A)A(AA) \- atom has two neighbors, each with three or
\&          more neighbors (including the central atom).
\&    26    CHACH2 \- atom has two hydrocarbon (CH2) neighbors
.Ve
.Sp
Atomic environments properties-based keys (32):
.Sp
.Vb 10
\&    Key   Description
\&    27    C(CC)
\&    28    C(CCC)
\&    29    C(CN)
\&    30    C(CCN)
\&    31    C(NN)
\&    32    C(NNC)
\&    33    C(NNN)
\&    34    C(CO)
\&    35    C(CCO)
\&    36    C(NO)
\&    37    C(NCO)
\&    38    C(NNO)
\&    39    C(OO)
\&    40    C(COO)
\&    41    C(NOO)
\&    42    C(OOO)
\&    43    Q(CC)
\&    44    Q(CCC)
\&    45    Q(CN)
\&    46    Q(CCN)
\&    47    Q(NN)
\&    48    Q(CNN)
\&    49    Q(NNN)
\&    50    Q(CO)
\&    51    Q(CCO)
\&    52    Q(NO)
\&    53    Q(CNO)
\&    54    Q(NNO)
\&    55    Q(OO)
\&    56    Q(COO)
\&    57    Q(NOO)
\&    58    Q(OOO)
.Ve
.Sp
Note: The first symbol is the central atom, with atoms bonded to the central atom listed in
parentheses. Q is any non-C, non-H atom. If only two atoms are in parentheses, there is
no implication concerning the other atoms bonded to the central atom.
.Sp
Atom-Bond-Atom properties-based keys: (264)
.Sp
.Vb 10
\&    Key   Description
\&    59    C\-C
\&    60    C\-N
\&    61    C\-O
\&    62    C\-S
\&    63    C\-Cl
\&    64    C\-P
\&    65    C\-F
\&    66    C\-Br
\&    67    C\-Si
\&    68    C\-I
\&    69    C\-X
\&    70    N\-N
\&    71    N\-O
\&    72    N\-S
\&    73    N\-Cl
\&    74    N\-P
\&    75    N\-F
\&    76    N\-Br
\&    77    N\-Si
\&    78    N\-I
\&    79    N\-X
\&    80    O\-O
\&    81    O\-S
\&    82    O\-Cl
\&    83    O\-P
\&    84    O\-F
\&    85    O\-Br
\&    86    O\-Si
\&    87    O\-I
\&    88    O\-X
\&    89    S\-S
\&    90    S\-Cl
\&    91    S\-P
\&    92    S\-F
\&    93    S\-Br
\&    94    S\-Si
\&    95    S\-I
\&    96    S\-X
\&    97    Cl\-Cl
\&    98    Cl\-P
\&    99    Cl\-F
\&    100   Cl\-Br
\&    101   Cl\-Si
\&    102   Cl\-I
\&    103   Cl\-X
\&    104   P\-P
\&    105   P\-F
\&    106   P\-Br
\&    107   P\-Si
\&    108   P\-I
\&    109   P\-X
\&    110   F\-F
\&    111   F\-Br
\&    112   F\-Si
\&    113   F\-I
\&    114   F\-X
\&    115   Br\-Br
\&    116   Br\-Si
\&    117   Br\-I
\&    118   Br\-X
\&    119   Si\-Si
\&    120   Si\-I
\&    121   Si\-X
\&    122   I\-I
\&    123   I\-X
\&    124   X\-X
\&    125   C=C
\&    126   C=N
\&    127   C=O
\&    128   C=S
\&    129   C=Cl
\&    130   C=P
\&    131   C=F
\&    132   C=Br
\&    133   C=Si
\&    134   C=I
\&    135   C=X
\&    136   N=N
\&    137   N=O
\&    138   N=S
\&    139   N=Cl
\&    140   N=P
\&    141   N=F
\&    142   N=Br
\&    143   N=Si
\&    144   N=I
\&    145   N=X
\&    146   O=O
\&    147   O=S
\&    148   O=Cl
\&    149   O=P
\&    150   O=F
\&    151   O=Br
\&    152   O=Si
\&    153   O=I
\&    154   O=X
\&    155   S=S
\&    156   S=Cl
\&    157   S=P
\&    158   S=F
\&    159   S=Br
\&    160   S=Si
\&    161   S=I
\&    162   S=X
\&    163   Cl=Cl
\&    164   Cl=P
\&    165   Cl=F
\&    166   Cl=Br
\&    167   Cl=Si
\&    168   Cl=I
\&    169   Cl=X
\&    170   P=P
\&    171   P=F
\&    172   P=Br
\&    173   P=Si
\&    174   P=I
\&    175   P=X
\&    176   F=F
\&    177   F=Br
\&    178   F=Si
\&    179   F=I
\&    180   F=X
\&    181   Br=Br
\&    182   Br=Si
\&    183   Br=I
\&    184   Br=X
\&    185   Si=Si
\&    186   Si=I
\&    187   Si=X
\&    188   I=I
\&    189   I=X
\&    190   X=X
\&    191   C#C
\&    192   C#N
\&    193   C#O
\&    194   C#S
\&    195   C#Cl
\&    196   C#P
\&    197   C#F
\&    198   C#Br
\&    199   C#Si
\&    200   C#I
\&    201   C#X
\&    202   N#N
\&    203   N#O
\&    204   N#S
\&    205   N#Cl
\&    206   N#P
\&    207   N#F
\&    208   N#Br
\&    209   N#Si
\&    210   N#I
\&    211   N#X
\&    212   O#O
\&    213   O#S
\&    214   O#Cl
\&    215   O#P
\&    216   O#F
\&    217   O#Br
\&    218   O#Si
\&    219   O#I
\&    220   O#X
\&    221   S#S
\&    222   S#Cl
\&    223   S#P
\&    224   S#F
\&    225   S#Br
\&    226   S#Si
\&    227   S#I
\&    228   S#X
\&    229   Cl#Cl
\&    230   Cl#P
\&    231   Cl#F
\&    232   Cl#Br
\&    233   Cl#Si
\&    234   Cl#I
\&    235   Cl#X
\&    236   P#P
\&    237   P#F
\&    238   P#Br
\&    239   P#Si
\&    240   P#I
\&    241   P#X
\&    242   F#F
\&    243   F#Br
\&    244   F#Si
\&    245   F#I
\&    246   F#X
\&    247   Br#Br
\&    248   Br#Si
\&    249   Br#I
\&    250   Br#X
\&    251   Si#Si
\&    252   Si#I
\&    253   Si#X
\&    254   I#I
\&    255   I#X
\&    256   X#X
\&    257   C$C
\&    258   C$N
\&    259   C$O
\&    260   C$S
\&    261   C$Cl
\&    262   C$P
\&    263   C$F
\&    264   C$Br
\&    265   C$Si
\&    266   C$I
\&    267   C$X
\&    268   N$N
\&    269   N$O
\&    270   N$S
\&    271   N$Cl
\&    272   N$P
\&    273   N$F
\&    274   N$Br
\&    275   N$Si
\&    276   N$I
\&    277   N$X
\&    278   O$O
\&    279   O$S
\&    280   O$Cl
\&    281   O$P
\&    282   O$F
\&    283   O$Br
\&    284   O$Si
\&    285   O$I
\&    286   O$X
\&    287   S$S
\&    288   S$Cl
\&    289   S$P
\&    290   S$F
\&    291   S$Br
\&    292   S$Si
\&    293   S$I
\&    294   S$X
\&    295   Cl$Cl
\&    296   Cl$P
\&    297   Cl$F
\&    298   Cl$Br
\&    299   Cl$Si
\&    300   Cl$I
\&    301   Cl$X
\&    302   P$P
\&    303   P$F
\&    304   P$Br
\&    305   P$Si
\&    306   P$I
\&    307   P$X
\&    308   F$F
\&    309   F$Br
\&    310   F$Si
\&    311   F$I
\&    312   F$X
\&    313   Br$Br
\&    314   Br$Si
\&    315   Br$I
\&    316   Br$X
\&    317   Si$Si
\&    318   Si$I
\&    319   Si$X
\&    320   I$I
\&    321   I$X
\&    322   X$X
.Ve
.IP "\fBSetSize\fR" 4
.IX Item "SetSize"
.Vb 1
\&    $MACCSKeys\->SetSize($Size);
.Ve
.Sp
Sets size of \s-1MACCS\s0 keys and returns \fIMACCSKeys\fR. Possible values: \fI166 or 322\fR.
.IP "\fBSetType\fR" 4
.IX Item "SetType"
.Vb 1
\&    $MACCSKeys\->SetType($Type);
.Ve
.Sp
Sets type of \s-1MACCS\s0 keys and returns \fIMACCSKeys\fR. Possible values: \fIMACCSKeysBits or
MACCSKeysCount\fR.
.IP "\fBStringifyMACCSKeys\fR" 4
.IX Item "StringifyMACCSKeys"
.Vb 1
\&    $String = $MACCSKeys\->StringifyMACCSKeys();
.Ve
.Sp
Returns a string containing information about \fIMACCSKeys\fR object.
.SH "AUTHOR"
.IX Header "AUTHOR"
Manish Sud <msud@san.rr.com>
.SH "SEE ALSO"
.IX Header "SEE ALSO"
Fingerprints.pm, FingerprintsStringUtil.pm, AtomNeighborhoodsFingerprints.pm,
AtomTypesFingerprints.pm, EStateIndiciesFingerprints.pm, ExtendedConnectivityFingerprints.pm,
PathLengthFingerprints.pm, TopologicalAtomPairsFingerprints.pm, TopologicalAtomTripletsFingerprints.pm,
TopologicalAtomTorsionsFingerprints.pm, TopologicalPharmacophoreAtomPairsFingerprints.pm,
TopologicalPharmacophoreAtomTripletsFingerprints.pm
.SH "COPYRIGHT"
.IX Header "COPYRIGHT"
Copyright (C) 2015 Manish Sud. All rights reserved.
.PP
This file is part of MayaChemTools.
.PP
MayaChemTools is free software; you can redistribute it and/or modify it under
the terms of the \s-1GNU\s0 Lesser General Public License as published by the Free
Software Foundation; either version 3 of the License, or (at your option)
any later version.
author	deepakjadmin
date	Wed, 20 Jan 2016 11:55:01 -0500
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