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+<html>
+<head>
+<title>MayaChemTools:Documentation:FileIO::FingerprintsSDFileIO.pm</title>
+<meta http-equiv="content-type" content="text/html;charset=utf-8">
+<link rel="stylesheet" type="text/css" href="../../css/MayaChemTools.css">
+</head>
+<body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10">
+<br/>
+<center>
+<a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a>
+</center>
+<br/>
+<div class="DocNav">
+<table width="100%" border=0 cellpadding=0 cellspacing=2>
+<tr align="left" valign="top"><td width="33%" align="left"><a href="./FingerprintsFPFileIO.html" title="FingerprintsFPFileIO.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./FingerprintsTextFileIO.html" title="FingerprintsTextFileIO.html">Next</a></td><td width="34%" align="middle"><strong>FileIO::FingerprintsSDFileIO.pm</strong></td><td width="33%" align="right"><a href="././code/FingerprintsSDFileIO.html" title="View source code">Code</a>&nbsp;|&nbsp;<a href="./../pdf/FingerprintsSDFileIO.pdf" title="PDF US Letter Size">PDF</a>&nbsp;|&nbsp;<a href="./../pdfgreen/FingerprintsSDFileIO.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a>&nbsp;|&nbsp;<a href="./../pdfa4/FingerprintsSDFileIO.pdf" title="PDF A4 Size">PDFA4</a>&nbsp;|&nbsp;<a href="./../pdfa4green/FingerprintsSDFileIO.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr>
+</table>
+</div>
+<p>
+</p>
+<h2>NAME</h2>
+<p>FingerprintsSDFileIO</p>
+<p>
+</p>
+<h2>SYNOPSIS</h2>
+<p>use FileIO::FingerprintsSDFileIO;</p>
+<p>use FileIO::FingerprintsSDFileIO qw(:all);</p>
+<p>
+</p>
+<h2>DESCRIPTION</h2>
+<p><strong>FingerprintsSDFileIO</strong> class provides the following methods:</p>
+<p> <a href="#new">new</a>, <a href="#getcompoundstring">GetCompoundString</a>, <a href="#getfingerprints">GetFingerprints</a>, <a href="#getfingerprintsstring">GetFingerprintsString</a>
+, <a href="#isfingerprintsdatavalid">IsFingerprintsDataValid</a>, <a href="#isfingerprintsfiledatavalid">IsFingerprintsFileDataValid</a>, <a href="#isfingerprintssdfile">IsFingerprintsSDFile</a>, <a href="#next">Next</a>
+, <a href="#read">Read</a>, <a href="#setbitstringformat">SetBitStringFormat</a>, <a href="#setbitsorder">SetBitsOrder</a>, <a href="#setcompoundidmode">SetCompoundIDMode</a>, <a href="#setcompoundstring">SetCompoundString</a>
+, <a href="#setdetaillevel">SetDetailLevel</a>, <a href="#setfingerprints">SetFingerprints</a>, <a href="#setfingerprintsstring">SetFingerprintsString</a>, <a href="#setfingerprintsstringmode">SetFingerprintsStringMode</a>
+, <a href="#setvectorstringformat">SetVectorStringFormat</a>, <a href="#writefingerprints">WriteFingerprints</a>, <a href="#writefingerprintsstring">WriteFingerprintsString</a>
+</p><p>The following methods can also be used as functions:</p>
+<p>IsFingerprintsSDFile</p>
+<p><strong>FingerprintsSDFileIO</strong> class is derived from <em>FileIO</em> class and uses its methods to support
+generic file related functionality.</p>
+<p>The fingerprints SD file format with <strong>.sdf</strong> or <strong>.sd</strong> file extensions supports two types of
+fingerprints string data: fingerprints bit-vectors and fingerprints vector strings. The fingerprints
+string data is treated as value of a fingerprints data field label in a SD file.</p>
+<p>Example of SD file format containing fingerprints string data:</p>
+<div class="OptionsBox">
+    ... ...
+<br/>    ... ...
+<br/>    $$$$
+<br/>    ... ...
+<br/>    ... ...
+<br/>    ... ...
+<br/>    41 44  0  0  0  0  0  0  0  0999 V2000
+     -3.3652    1.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+<br/>    ... ...
+<br/>    2  3  1  0  0  0  0
+<br/>    ... ...
+<br/>    M  END
+<br/>    &gt;  &lt;CmpdID&gt;
+<br/>    Test</div>
+<div class="OptionsBox">
+    &gt;  &lt;PathLengthFingerprints&gt;
+<br/>    FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLengt
+<br/>    h1:MaxLength8;1024;HexadecimalString;Ascending;9c8460989ec8a49913991a66
+<br/>    03130b0a19e8051c89184414953800cc2151082844a201042800130860308e8204d4028
+<br/>    00831048940e44281c00060449a5000ac80c894114e006321264401600846c050164462
+<br/>    08190410805000304a10205b0100e04c0038ba0fad0209c0ca8b1200012268b61c0026a
+<br/>    aa0660a11014a011d46</div>
+<div class="OptionsBox">
+    $$$$
+<br/>    ... ...
+<br/>    ... ...</div>
+<p>The current release of MayaChemTools supports the following types of fingerprint
+bit-vector and vector strings:</p>
+<div class="OptionsBox">
+    FingerprintsVector;AtomNeighborhoods:AtomicInvariantsAtomTypes:MinRadi
+<br/>    us0:MaxRadius2;41;AlphaNumericalValues;ValuesString;NR0-C.X1.BO1.H3-AT
+<br/>    C1:NR1-C.X3.BO3.H1-ATC1:NR2-C.X1.BO1.H3-ATC1:NR2-C.X3.BO4-ATC1 NR0-C.X
+<br/>    1.BO1.H3-ATC1:NR1-C.X3.BO3.H1-ATC1:NR2-C.X1.BO1.H3-ATC1:NR2-C.X3.BO4-A
+<br/>    TC1 NR0-C.X2.BO2.H2-ATC1:NR1-C.X2.BO2.H2-ATC1:NR1-C.X3.BO3.H1-ATC1:NR2
+<br/>    -C.X2.BO2.H2-ATC1:NR2-N.X3.BO3-ATC1:NR2-O.X1.BO1.H1-ATC1 NR0-C.X2.B...</div>
+<div class="OptionsBox">
+    FingerprintsVector;AtomTypesCount:AtomicInvariantsAtomTypes:ArbitraryS
+<br/>    ize;10;NumericalValues;IDsAndValuesString;C.X1.BO1.H3 C.X2.BO2.H2 C.X2
+<br/>    .BO3.H1 C.X3.BO3.H1 C.X3.BO4 F.X1.BO1 N.X2.BO2.H1 N.X3.BO3 O.X1.BO1.H1
+<br/>    O.X1.BO2;2 4 14 3 10 1 1 1 3 2</div>
+<div class="OptionsBox">
+    FingerprintsVector;AtomTypesCount:SLogPAtomTypes:ArbitrarySize;16;Nume
+<br/>    ricalValues;IDsAndValuesString;C1 C10 C11 C14 C18 C20 C21 C22 C5 CS F
+<br/>    N11 N4 O10 O2 O9;5 1 1 1 14 4 2 1 2 2 1 1 1 1 3 1</div>
+<div class="OptionsBox">
+    FingerprintsVector;AtomTypesCount:SLogPAtomTypes:FixedSize;67;OrderedN
+<br/>    umericalValues;IDsAndValuesString;C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C
+<br/>    12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 CS N1 N
+<br/>    2 N3 N4 N5 N6 N7 N8 N9 N10 N11 N12 N13 N14 NS O1 O2 O3 O4 O5 O6 O7 O8
+<br/>    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
+<br/>    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...</div>
+<div class="OptionsBox">
+    FingerprintsVector;EStateIndicies:ArbitrarySize;11;NumericalValues;IDs
+<br/>    AndValuesString;SaaCH SaasC SaasN SdO SdssC SsCH3 SsF SsOH SssCH2 SssN
+<br/>    H SsssCH;24.778 4.387 1.993 25.023 -1.435 3.975 14.006 29.759 -0.073 3
+<br/>    .024 -2.270</div>
+<div class="OptionsBox">
+    FingerprintsVector;EStateIndicies:FixedSize;87;OrderedNumericalValues;
+<br/>    ValuesString;0 0 0 0 0 0 0 3.975 0 -0.073 0 0 24.778 -2.270 0 0 -1.435
+<br/>    4.387 0 0 0 0 0 0 3.024 0 0 0 0 0 0 0 1.993 0 29.759 25.023 0 0 0 0 1
+<br/>    4.006 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
+<br/>    0 0 0 0 0 0 0 0 0 0 0 0 0 0</div>
+<div class="OptionsBox">
+    FingerprintsVector;ExtendedConnectivity:AtomicInvariantsAtomTypes:Radi
+<br/>    us2;60;AlphaNumericalValues;ValuesString;73555770 333564680 352413391
+<br/>    666191900 1001270906 1371674323 1481469939 1977749791 2006158649 21414
+<br/>    08799 49532520 64643108 79385615 96062769 273726379 564565671 85514103
+<br/>    5 906706094 988546669 1018231313 1032696425 1197507444 1331250018 1338
+<br/>    532734 1455473691 1607485225 1609687129 1631614296 1670251330 17303...</div>
+<div class="OptionsBox">
+    FingerprintsVector;ExtendedConnectivityCount:AtomicInvariantsAtomTypes
+<br/>    :Radius2;60;NumericalValues;IDsAndValuesString;73555770 333564680 3524
+<br/>    13391 666191900 1001270906 1371674323 1481469939 1977749791 2006158649
+<br/>    2141408799 49532520 64643108 79385615 96062769 273726379 564565671...;
+<br/>    3 2 1 1 14 1 2 10 4 3 1 1 1 1 2 1 2 1 1 1 2 3 1 1 2 1 3 3 8 2 2 2 6 2
+<br/>    1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1</div>
+<div class="OptionsBox">
+    FingerprintsBitVector;ExtendedConnectivityBits:AtomicInvariantsAtomTyp
+<br/>    es:Radius2;1024;BinaryString;Ascending;0000000000000000000000000000100
+<br/>    0000000001010000000110000011000000000000100000000000000000000000100001
+<br/>    1000000110000000000000000000000000010011000000000000000000000000010000
+<br/>    0000000000000000000000000010000000000000000001000000000000000000000000
+<br/>    0000000000010000100001000000000000101000000000000000100000000000000...</div>
+<div class="OptionsBox">
+    FingerprintsVector;ExtendedConnectivity:FunctionalClassAtomTypes:Radiu
+<br/>    s2;57;AlphaNumericalValues;ValuesString;24769214 508787397 850393286 8
+<br/>    62102353 981185303 1231636850 1649386610 1941540674 263599683 32920567
+<br/>    1 571109041 639579325 683993318 723853089 810600886 885767127 90326012
+<br/>    7 958841485 981022393 1126908698 1152248391 1317567065 1421489994 1455
+<br/>    632544 1557272891 1826413669 1983319256 2015750777 2029559552 20404...</div>
+<div class="OptionsBox">
+    FingerprintsVector;ExtendedConnectivity:EStateAtomTypes:Radius2;62;Alp
+<br/>    haNumericalValues;ValuesString;25189973 528584866 662581668 671034184
+<br/>    926543080 1347067490 1738510057 1759600920 2034425745 2097234755 21450
+<br/>    44754 96779665 180364292 341712110 345278822 386540408 387387308 50430
+<br/>    1706 617094135 771528807 957666640 997798220 1158349170 1291258082 134
+<br/>    1138533 1395329837 1420277211 1479584608 1486476397 1487556246 1566...</div>
+<div class="OptionsBox">
+    FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000
+<br/>    0000000000000000000000000000000001001000010010000000010010000000011100
+<br/>    0100101010111100011011000100110110000011011110100110111111111111011111
+<br/>    11111111111110111000</div>
+<div class="OptionsBox">
+    FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011
+<br/>    1110011111100101111111000111101100110000000000000011100010000000000000
+<br/>    0000000000000000000000000000000000000000000000101000000000000000000000
+<br/>    0000000000000000000000000000000000000000000000000000000000000000000000
+<br/>    0000000000000000000000000000000000000011000000000000000000000000000000
+<br/>    0000000000000000000000000000000000000000</div>
+<div class="OptionsBox">
+    FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri
+<br/>    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
+<br/>    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
+<br/>    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
+<br/>    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
+<br/>    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</div>
+<div class="OptionsBox">
+    FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri
+<br/>    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
+<br/>    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
+<br/>    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
+<br/>    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
+<br/>    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 ...</div>
+<div class="OptionsBox">
+    FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLeng
+<br/>    th1:MaxLength8;1024;BinaryString;Ascending;001000010011010101011000110
+<br/>    0100010101011000101001011100110001000010001001101000001001001001001000
+<br/>    0010110100000111001001000001001010100100100000000011000000101001011100
+<br/>    0010000001000101010100000100111100110111011011011000000010110111001101
+<br/>    0101100011000000010001000011000010100011101100001000001000100000000...</div>
+<div class="OptionsBox">
+    FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength
+<br/>    1:MaxLength8;432;NumericalValues;IDsAndValuesPairsString;C.X1.BO1.H3 2
+<br/>    C.X2.BO2.H2 4 C.X2.BO3.H1 14 C.X3.BO3.H1 3 C.X3.BO4 10 F.X1.BO1 1 N.X
+<br/>    2.BO2.H1 1 N.X3.BO3 1 O.X1.BO1.H1 3 O.X1.BO2 2 C.X1.BO1.H3C.X3.BO3.H1
+<br/>    2 C.X2.BO2.H2C.X2.BO2.H2 1 C.X2.BO2.H2C.X3.BO3.H1 4 C.X2.BO2.H2C.X3.BO
+<br/>    4 1 C.X2.BO2.H2N.X3.BO3 1 C.X2.BO3.H1:C.X2.BO3.H1 10 C.X2.BO3.H1:C....</div>
+<div class="OptionsBox">
+    FingerprintsVector;PathLengthCount:MMFF94AtomTypes:MinLength1:MaxLengt
+<br/>    h8;463;NumericalValues;IDsAndValuesPairsString;C5A 2 C5B 2 C=ON 1 CB 1
+<br/>    8 COO 1 CR 9 F 1 N5 1 NC=O 1 O=CN 1 O=CO 1 OC=O 1 OR 2 C5A:C5B 2 C5A:N
+<br/>    5 2 C5ACB 1 C5ACR 1 C5B:C5B 1 C5BC=ON 1 C5BCB 1 C=ON=O=CN 1 C=ONNC=O 1
+<br/>    CB:CB 18 CBF 1 CBNC=O 1 COO=O=CO 1 COOCR 1 COOOC=O 1 CRCR 7 CRN5 1 CR
+<br/>    OR 2 C5A:C5B:C5B 2 C5A:C5BC=ON 1 C5A:C5BCB 1 C5A:N5:C5A 1 C5A:N5CR ...</div>
+<div class="OptionsBox">
+    FingerprintsVector;TopologicalAtomPairs:AtomicInvariantsAtomTypes:MinD
+<br/>    istance1:MaxDistance10;223;NumericalValues;IDsAndValuesString;C.X1.BO1
+<br/>    .H3-D1-C.X3.BO3.H1 C.X2.BO2.H2-D1-C.X2.BO2.H2 C.X2.BO2.H2-D1-C.X3.BO3.
+<br/>    H1 C.X2.BO2.H2-D1-C.X3.BO4 C.X2.BO2.H2-D1-N.X3.BO3 C.X2.BO3.H1-D1-...;
+<br/>    2 1 4 1 1 10 8 1 2 6 1 2 2 1 2 1 2 2 1 2 1 5 1 10 12 2 2 1 2 1 9 1 3 1
+<br/>    1 1 2 2 1 3 6 1 6 14 2 2 2 3 1 3 1 8 2 2 1 3 2 6 1 2 2 5 1 3 1 23 1...</div>
+<div class="OptionsBox">
+    FingerprintsVector;TopologicalAtomPairs:FunctionalClassAtomTypes:MinDi
+<br/>    stance1:MaxDistance10;144;NumericalValues;IDsAndValuesString;Ar-D1-Ar
+<br/>    Ar-D1-Ar.HBA Ar-D1-HBD Ar-D1-Hal Ar-D1-None Ar.HBA-D1-None HBA-D1-NI H
+<br/>    BA-D1-None HBA.HBD-D1-NI HBA.HBD-D1-None HBD-D1-None NI-D1-None No...;
+<br/>    23 2 1 1 2 1 1 1 1 2 1 1 7 28 3 1 3 2 8 2 1 1 1 5 1 5 24 3 3 4 2 13 4
+<br/>    1 1 4 1 5 22 4 4 3 1 19 1 1 1 1 1 2 2 3 1 1 8 25 4 5 2 3 1 26 1 4 1 ...</div>
+<div class="OptionsBox">
+    FingerprintsVector;TopologicalAtomTorsions:AtomicInvariantsAtomTypes;3
+<br/>    3;NumericalValues;IDsAndValuesString;C.X1.BO1.H3-C.X3.BO3.H1-C.X3.BO4-
+<br/>    C.X3.BO4 C.X1.BO1.H3-C.X3.BO3.H1-C.X3.BO4-N.X3.BO3 C.X2.BO2.H2-C.X2.BO
+<br/>    2.H2-C.X3.BO3.H1-C.X2.BO2.H2 C.X2.BO2.H2-C.X2.BO2.H2-C.X3.BO3.H1-O...;
+<br/>    2 2 1 1 2 2 1 1 3 4 4 8 4 2 2 6 2 2 1 2 1 1 2 1 1 2 6 2 4 2 1 3 1</div>
+<div class="OptionsBox">
+    FingerprintsVector;TopologicalAtomTorsions:EStateAtomTypes;36;Numerica
+<br/>    lValues;IDsAndValuesString;aaCH-aaCH-aaCH-aaCH aaCH-aaCH-aaCH-aasC aaC
+<br/>    H-aaCH-aasC-aaCH aaCH-aaCH-aasC-aasC aaCH-aaCH-aasC-sF aaCH-aaCH-aasC-
+<br/>    ssNH aaCH-aasC-aasC-aasC aaCH-aasC-aasC-aasN aaCH-aasC-ssNH-dssC a...;
+<br/>    4 4 8 4 2 2 6 2 2 2 4 3 2 1 3 3 2 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2</div>
+<div class="OptionsBox">
+    FingerprintsVector;TopologicalAtomTriplets:AtomicInvariantsAtomTypes:M
+<br/>    inDistance1:MaxDistance10;3096;NumericalValues;IDsAndValuesString;C.X1
+<br/>    .BO1.H3-D1-C.X1.BO1.H3-D1-C.X3.BO3.H1-D2 C.X1.BO1.H3-D1-C.X2.BO2.H2-D1
+<br/>    0-C.X3.BO4-D9 C.X1.BO1.H3-D1-C.X2.BO2.H2-D3-N.X3.BO3-D4 C.X1.BO1.H3-D1
+<br/>    -C.X2.BO2.H2-D4-C.X2.BO2.H2-D5 C.X1.BO1.H3-D1-C.X2.BO2.H2-D6-C.X3....;
+<br/>    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
+<br/>    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...</div>
+<div class="OptionsBox">
+    FingerprintsVector;TopologicalAtomTriplets:SYBYLAtomTypes:MinDistance1
+<br/>    :MaxDistance10;2332;NumericalValues;IDsAndValuesString;C.2-D1-C.2-D9-C
+<br/>    .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-
+<br/>    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
+<br/>    -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.
+<br/>    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...</div>
+<div class="OptionsBox">
+    FingerprintsVector;TopologicalPharmacophoreAtomPairs:ArbitrarySize:Min
+<br/>    Distance1:MaxDistance10;54;NumericalValues;IDsAndValuesString;H-D1-H H
+<br/>    -D1-NI HBA-D1-NI HBD-D1-NI H-D2-H H-D2-HBA H-D2-HBD HBA-D2-HBA HBA-D2-
+<br/>    HBD H-D3-H H-D3-HBA H-D3-HBD H-D3-NI HBA-D3-NI HBD-D3-NI H-D4-H H-D4-H
+<br/>    BA H-D4-HBD HBA-D4-HBA HBA-D4-HBD HBD-D4-HBD H-D5-H H-D5-HBA H-D5-...;
+<br/>    18 1 2 1 22 12 8 1 2 18 6 3 1 1 1 22 13 6 5 7 2 28 9 5 1 1 1 36 16 10
+<br/>    3 4 1 37 10 8 1 35 10 9 3 3 1 28 7 7 4 18 16 12 5 1 2 1</div>
+<div class="OptionsBox">
+    FingerprintsVector;TopologicalPharmacophoreAtomPairs:FixedSize:MinDist
+<br/>    ance1:MaxDistance10;150;OrderedNumericalValues;ValuesString;18 0 0 1 0
+<br/>    0 0 2 0 0 1 0 0 0 0 22 12 8 0 0 1 2 0 0 0 0 0 0 0 0 18 6 3 1 0 0 0 1
+<br/>    0 0 1 0 0 0 0 22 13 6 0 0 5 7 0 0 2 0 0 0 0 0 28 9 5 1 0 0 0 1 0 0 1 0
+<br/>    0 0 0 36 16 10 0 0 3 4 0 0 1 0 0 0 0 0 37 10 8 0 0 0 0 1 0 0 0 0 0 0
+<br/>    0 35 10 9 0 0 3 3 0 0 1 0 0 0 0 0 28 7 7 4 0 0 0 0 0 0 0 0 0 0 0 18...</div>
+<div class="OptionsBox">
+    FingerprintsVector;TopologicalPharmacophoreAtomTriplets:ArbitrarySize:
+<br/>    MinDistance1:MaxDistance10;696;NumericalValues;IDsAndValuesString;Ar1-
+<br/>    Ar1-Ar1 Ar1-Ar1-H1 Ar1-Ar1-HBA1 Ar1-Ar1-HBD1 Ar1-H1-H1 Ar1-H1-HBA1 Ar1
+<br/>    -H1-HBD1 Ar1-HBA1-HBD1 H1-H1-H1 H1-H1-HBA1 H1-H1-HBD1 H1-HBA1-HBA1 H1-
+<br/>    HBA1-HBD1 H1-HBA1-NI1 H1-HBD1-NI1 HBA1-HBA1-NI1 HBA1-HBD1-NI1 Ar1-...;
+<br/>    46 106 8 3 83 11 4 1 21 5 3 1 2 2 1 1 1 100 101 18 11 145 132 26 14 23
+<br/>    28 3 3 5 4 61 45 10 4 16 20 7 5 1 3 4 5 3 1 1 1 1 5 4 2 1 2 2 2 1 1 1
+<br/>    119 123 24 15 185 202 41 25 22 17 3 5 85 95 18 11 23 17 3 1 1 6 4 ...</div>
+<div class="OptionsBox">
+    FingerprintsVector;TopologicalPharmacophoreAtomTriplets:FixedSize:MinD
+<br/>    istance1:MaxDistance10;2692;OrderedNumericalValues;ValuesString;46 106
+<br/>    8 3 0 0 83 11 4 0 0 0 1 0 0 0 0 0 0 0 0 21 5 3 0 0 1 2 2 0 0 1 0 0 0
+<br/>    0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 101 18 11 0 0 145 132 26
+<br/>    14 0 0 23 28 3 3 0 0 5 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61 45 10 4 0
+<br/>    0 16 20 7 5 1 0 3 4 5 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 5 ...</div>
+<p>
+</p>
+<h2>METHODS</h2>
+<dl>
+<dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $NewFingerprintsSDFileIO = new FileIO::FingerprintsSDFileIO(%IOParameters);</div>
+<p>Using specified <em>IOParameters</em> names and values hash, <strong>new</strong> method creates a new
+object and returns a reference to a newly created <strong>FingerprintsSDFileIO</strong> object. By default,
+the following properties are initialized during <em>Read</em> mode:</p>
+<div class="OptionsBox">
+    Name = '';
+<br/>    Mode = 'Read';
+<br/>    Status = 0;
+<br/>    FingerprintsStringMode = 'AutoDetect';
+<br/>    FingerprintsFieldLabel = 'AutoDetect';
+<br/>    CompoundIDMode = 'LabelPrefix';
+<br/>    CompoundIDFieldLabel = undef;
+<br/>    CompoundIDPrefix = 'Cmpd';
+<br/>    ValidateData = 1;
+<br/>    DetailLevel = 1;</div>
+<p>During <em>Write</em> mode, the following properties get initialize by default:</p>
+<div class="OptionsBox">
+    FingerprintsStringMode = undef;</div>
+<div class="OptionsBox">
+    BitStringFormat = HexadecimalString;
+<br/>    BitsOrder = Ascending;</div>
+<div class="OptionsBox">
+    VectorStringFormat = NumericalValuesString or ValuesString;</div>
+<p>Examples:</p>
+<div class="OptionsBox">
+    $NewFingerprintsSDFileIO = new FileIO::FingerprintsSDFileIO(
+                               'Name' =&gt; 'Sample.sdf',
+                               'Mode' =&gt; 'Read');</div>
+<div class="OptionsBox">
+    $NewFingerprintsSDFileIO = new FileIO::FingerprintsSDFileIO(
+                               'Name' =&gt; 'Sample.sdf',
+                               'Mode' =&gt; 'Read',;
+                               'FingerprintsStringMode' =&gt;
+                                       'AutoDetect',
+                               'FingerprintsFieldLabel' =&gt;
+                                       'Fingerprints',
+                               'CompoundIDMode' =&gt;
+                                       'DataField',
+                               'CompoundIDFieldLabel' =&gt;
+                                       'CompoundID');</div>
+<div class="OptionsBox">
+    $NewFingerprintsSDFileIO = new FileIO::FingerprintsSDFileIO(
+                               'Name' =&gt; 'Sample.sdf',
+                               'Mode' =&gt; 'Write',
+                               'FingerprintsStringMode' =&gt;
+                                       'FingerprintsBitVectorString',
+                               'Overwrite' =&gt; 1,
+                               'BitStringFormat' =&gt; 'HexadecimalString',
+                               'BitsOrder' =&gt; 'Ascending');</div>
+<div class="OptionsBox">
+    $NewFingerprintsSDFileIO = new FileIO::FingerprintsSDFileIO(
+                               'Name' =&gt; 'Sample.sd',
+                               'Mode' =&gt; 'Write',
+                               'FingerprintsStringMode' =&gt;
+                                       'FingerprintsVectorString',
+                               'Overwrite' =&gt; 1,
+                               'VectorStringFormat' =&gt; 'IDsAndValuesString',
+                               'FingerprintsLabel' =&gt; 'Fingerprints');</div>
+</dd>
+<dt><strong><a name="getcompoundstring" class="item"><strong>GetCompoundString</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $CompoundString = $FingerprintsSDFileIO-&gt;GetCompoundString();</div>
+<p>Returns <strong>CompoundString</strong> for current compound.</p>
+</dd>
+<dt><strong><a name="getfingerprints" class="item"><strong>GetFingerprints</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $FingerprintsObject = $FingerprintsSDFileIO-&gt;GetFingerprints();</div>
+<p>Returns <strong>FingerprintsObject</strong> generated for current compound using fingerprints bit-vector
+or vector string data. The fingerprints object corresponds to any of the supported fingerprints
+such as PathLengthFingerprints, ExtendedConnectivity, and so on.</p>
+</dd>
+<dt><strong><a name="getfingerprintsstring" class="item"><strong>GetFingerprintsString</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $FingerprintsString = $FingerprintsSDFileIO-&gt;GetFingerprintsString();</div>
+<p>Returns <strong>FingerprintsString</strong> for current compound.</p>
+</dd>
+<dt><strong><a name="isfingerprintsdatavalid" class="item"><strong>IsFingerprintsDataValid</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $Status = $FingerprintsSDFileIO-&gt;IsFingerprintsDataValid();</div>
+<p>Returns 1 or 0 based on whether <strong>FingerprintsObject</strong> is valid.</p>
+</dd>
+<dt><strong><a name="isfingerprintsfiledatavalid" class="item"><strong>IsFingerprintsFileDataValid</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $Status = $FingerprintsSDFileIO-&gt;IsFingerprintsFileDataValid();</div>
+<p>Returns 1 or 0 based on whether fingerprints file contains valid fingerprints data.</p>
+</dd>
+<dt><strong><a name="isfingerprintssdfile" class="item"><strong>IsFingerprintsSDFile</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $Status = $FingerprintsSDFileIO-&gt;IsFingerprintsSDFile($FileName);
+<br/>    $Status = FileIO::FingerprintsSDFileIO::IsFingerprintsSDFile($FileName);</div>
+<p>Returns 1 or 0 based on whether <em>FileName</em> is a SD file.</p>
+</dd>
+<dt><strong><a name="next_or_read" class="item"><strong>Next or Read</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $FingerprintsSDFileIO = $FingerprintsSDFileIO-&gt;Next();
+<br/>    $FingerprintsSDFileIO = $FingerprintsSDFileIO-&gt;Read();</div>
+<p>Reads next available compound fingerprints in SD file, processes the data, generates appropriate
+fingerprints object, and returns <strong>FingerprintsSDFileIO</strong>. The generated fingerprints object is available
+using method <strong>GetFingerprints</strong>.</p>
+</dd>
+<dt><strong><a name="setbitstringformat" class="item"><strong>SetBitStringFormat</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $FingerprintsSDFileIO-&gt;SetBitStringFormat($Format);</div>
+<p>Sets bit string <em>Format</em> for fingerprints bit-vector string data in a SD file and returns <strong>FingerprintsSDFileIO</strong>.
+Possible values for <strong>BitStringFormat</strong>: <em>BinaryString or HexadecimalString</em>.</p>
+</dd>
+<dt><strong><a name="setbitsorder" class="item"><strong>SetBitsOrder</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $FingerprintsSDFileIO-&gt;SetBitsOrder($BitsOrder);</div>
+<p>Sets <em>BitsOrder</em> for fingerprints bit-vector string data in SD file and returns <strong>FingerprintsSDFileIO</strong>.
+Possible values for <strong>BitsOrder</strong>: <em>Ascending or Descending</em>.</p>
+</dd>
+<dt><strong><a name="setcompoundidmode" class="item"><strong>SetCompoundIDMode</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $FingerprintsSDFileIO-&gt;SetCompoundIDMode($Mode);</div>
+<p>Sets compound ID <em>Mode</em> for fingerprints bit-vector string data in a SD file and returns <strong>FingerprintsSDFileIO</strong>.
+Possible values for <strong>CompoundIDMode</strong>: <em>DataField, MolName, LabelPrefix, or MolNameOrLabelPrefix</em>.</p>
+</dd>
+<dt><strong><a name="setcompoundstring" class="item"><strong>SetCompoundString</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $FingerprintsSDFileIO-&gt;SetCompoundString($CompoundString);</div>
+<p>Sets <em>CompoundString</em> and returns <strong>FingerprintsSDFileIO</strong>.</p>
+</dd>
+<dt><strong><a name="setdetaillevel" class="item"><strong>SetDetailLevel</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $FingerprintsSDFileIO-&gt;SetDetailLevel($Level);</div>
+<p>Sets details <em>Level</em> for generating diagnostics messages during SD file processing and returns
+<strong>FingerprintsSDFileIO</strong>. Possible values: <em>Positive integers</em>.</p>
+</dd>
+<dt><strong><a name="setfingerprints" class="item"><strong>SetFingerprints</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $FingerprintsSDFileIO-&gt;SetFingerprints($FingerprintsObject);</div>
+<p>Sets <em>FingerprintsObject</em> for current data line and returns <strong>FingerprintsSDFileIO</strong>.</p>
+</dd>
+<dt><strong><a name="setfingerprintsstring" class="item"><strong>SetFingerprintsString</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $FingerprintsSDFileIO-&gt;SetFingerprintsString($FingerprintsString);</div>
+<p>Sets <em>FingerprintsString</em> for current data line and returns <strong>FingerprintsSDFileIO</strong>.</p>
+</dd>
+<dt><strong><a name="setfingerprintsstringmode" class="item"><strong>SetFingerprintsStringMode</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $FingerprintsSDFileIO-&gt;SetFingerprintsStringMode($Mode);</div>
+<p>Sets <em>FingerprintsStringMode</em> for SD file and returns <strong>FingerprintsFPFileIO</strong>.
+Possible values: <em>AutoDetect, FingerprintsBitVectorString, or FingerprintsVectorString</em></p>
+</dd>
+<dt><strong><a name="setvectorstringformat" class="item"><strong>SetVectorStringFormat</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $FingerprintsSDFileIO-&gt;SetVectorStringFormat($Format);</div>
+<p>Sets <em>VectorStringFormat</em> for SD file and returns <strong>FingerprintsFPFileIO</strong>. Possible values:
+<em>IDsAndValuesString, IDsAndValuesPairsString, ValuesAndIDsString, ValuesAndIDsPairsString</em>.</p>
+</dd>
+<dt><strong><a name="writefingerprints" class="item"><strong>WriteFingerprints</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $FingerprintsFPFileIO-&gt;WriteFingerprints($FingerprintsObject,
+                                            $CompoundID);</div>
+<p>Writes fingerprints string generated from <em>FingerprintsObject</em> object and other data including
+<em>CompoundID</em> to SD file and returns <strong>FingerprintsSDFileIO</strong>.</p>
+</dd>
+<dt><strong><a name="writefingerprintsstring" class="item"><strong>WriteFingerprintsString</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $FingerprintsSDFileIO-&gt;WriteFingerprints($FingerprintsString,
+                                            $CompoundID);</div>
+<p>Writes <em>FingerprintsString</em> and other data including <em>CompoundID</em> to SD file and returns
+<strong>FingerprintsSDFileIO</strong>.</p>
+<p>Caveats:</p>
+<div class="OptionsBox">
+    o FingerprintsStringMode, BitStringFormat, BitsOrder, VectorStringFormat
+      values are ignored during writing of fingerprints and it's written to the file
+      as it is.
+<br/>    o CompoundString is not checked to remove any existing fingerprints data</div>
+</dd>
+</dl>
+<p>
+</p>
+<h2>AUTHOR</h2>
+<p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
+<p>
+</p>
+<h2>SEE ALSO</h2>
+<p><a href="./FingerprintsTextFileIO.html">FingerprintsTextFileIO.pm</a>,&nbsp<a href="./FingerprintsFPFileIO.html">FingerprintsFPFileIO.pm</a>,&nbsp<a href="./SDFileIO.html">SDFileIO.pm</a>
+</p>
+<p>
+</p>
+<h2>COPYRIGHT</h2>
+<p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
+<p>This file is part of MayaChemTools.</p>
+<p>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.</p>
+<p>&nbsp</p><p>&nbsp</p><div class="DocNav">
+<table width="100%" border=0 cellpadding=0 cellspacing=2>
+<tr align="left" valign="top"><td width="33%" align="left"><a href="./FingerprintsFPFileIO.html" title="FingerprintsFPFileIO.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./FingerprintsTextFileIO.html" title="FingerprintsTextFileIO.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>FileIO::FingerprintsSDFileIO.pm</strong></td></tr>
+</table>
+</div>
+<br />
+<center>
+<img src="../../images/h2o2.png">
+</center>
+</body>
+</html>