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1 <html>
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3 <title>MayaChemTools:Documentation:FileIO::FingerprintsTextFileIO.pm</title>
4 <meta http-equiv="content-type" content="text/html;charset=utf-8">
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14 <table width="100%" border=0 cellpadding=0 cellspacing=2>
15 <tr align="left" valign="top"><td width="33%" align="left"><a href="./FingerprintsSDFileIO.html" title="FingerprintsSDFileIO.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./MDLMolFileIO.html" title="MDLMolFileIO.html">Next</a></td><td width="34%" align="middle"><strong>FileIO::FingerprintsTextFileIO.pm</strong></td><td width="33%" align="right"><a href="././code/FingerprintsTextFileIO.html" title="View source code">Code</a>&nbsp;|&nbsp;<a href="./../pdf/FingerprintsTextFileIO.pdf" title="PDF US Letter Size">PDF</a>&nbsp;|&nbsp;<a href="./../pdfgreen/FingerprintsTextFileIO.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a>&nbsp;|&nbsp;<a href="./../pdfa4/FingerprintsTextFileIO.pdf" title="PDF A4 Size">PDFA4</a>&nbsp;|&nbsp;<a href="./../pdfa4green/FingerprintsTextFileIO.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr>
16 </table>
17 </div>
18 <p>
19 </p>
20 <h2>NAME</h2>
21 <p>FingerprintsTextFileIO</p>
22 <p>
23 </p>
24 <h2>SYNOPSIS</h2>
25 <p>use FileIO::FingerprintsTextFileIO;</p>
26 <p>use FileIO::FingerprintsTextFileIO qw(:all);</p>
27 <p>
28 </p>
29 <h2>DESCRIPTION</h2>
30 <p><strong>FingerprintsTextFileIO</strong> class provides the following methods:</p>
31 <p> <a href="#new">new</a>, <a href="#getdatacollabels">GetDataColLabels</a>, <a href="#getdatalinewords">GetDataLineWords</a>, <a href="#getfingerprints">GetFingerprints</a>, <a href="#getfingerprintsstring">GetFingerprintsString</a>
32 , <a href="#isfingerprintsdatavalid">IsFingerprintsDataValid</a>, <a href="#isfingerprintsfiledatavalid">IsFingerprintsFileDataValid</a>, <a href="#isfingerprintstextfile">IsFingerprintsTextFile</a>
33 , <a href="#next">Next</a>, <a href="#read">Read</a>, <a href="#setbitstringformat">SetBitStringFormat</a>, <a href="#setbitsorder">SetBitsOrder</a>, <a href="#setcolmode">SetColMode</a>, <a href="#setdatacollabels">SetDataColLabels</a>
34 , <a href="#setdatalinewords">SetDataLineWords</a>, <a href="#setdetaillevel">SetDetailLevel</a>, <a href="#setfingerprints">SetFingerprints</a>, <a href="#setfingerprintsstring">SetFingerprintsString</a>
35 , <a href="#setfingerprintsstringmode">SetFingerprintsStringMode</a>, <a href="#setindelim">SetInDelim</a>, <a href="#setoutdelim">SetOutDelim</a>, <a href="#setvectorstringformat">SetVectorStringFormat</a>
36 , <a href="#writefingerprints">WriteFingerprints</a>, <a href="#writefingerprintsstring">WriteFingerprintsString</a>
37 </p><p>The following methods can also be used as functions:</p>
38 <p>IsFingerprintsTextFile</p>
39 <p><strong>FingerprintsTextFileIO</strong> class is derived from <em>FileIO</em> class and uses its methods to support
40 generic file related functionality.</p>
41 <p>The fingerprints CSV/TSV text file format with <strong>.csv</strong> or <strong>.tsv</strong> file extensions supports two
42 types of fingerprints string data: fingerprints bit-vectors and fingerprints vector strings. The
43 fingerprints string data is treated as column value in a text file.</p>
44 <p>Example of text file format containing fingerprints string data:</p>
45 <div class="OptionsBox">
46 &quot;CompoundID&quot;,&quot;PathLengthFingerprints&quot;
47 <br/> &quot;Cmpd1&quot;,&quot;FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes
48 <br/> :MinLength1:MaxLength8;1024;HexadecimalString;Ascending;9c8460989ec8a4
49 <br/> 9913991a6603130b0a19e8051c89184414953800cc2151082844a20104280013086030
50 <br/> 8e8204d402800831048940e44281c00060449a5000ac80c894114e006321264401...&quot;
51 <br/> ... ...
52 <br/> ... ...</div>
53 <p>The current release of MayaChemTools supports the following types of fingerprint
54 bit-vector and vector strings:</p>
55 <div class="OptionsBox">
56 FingerprintsVector;AtomNeighborhoods:AtomicInvariantsAtomTypes:MinRadi
57 <br/> us0:MaxRadius2;41;AlphaNumericalValues;ValuesString;NR0-C.X1.BO1.H3-AT
58 <br/> C1:NR1-C.X3.BO3.H1-ATC1:NR2-C.X1.BO1.H3-ATC1:NR2-C.X3.BO4-ATC1 NR0-C.X
59 <br/> 1.BO1.H3-ATC1:NR1-C.X3.BO3.H1-ATC1:NR2-C.X1.BO1.H3-ATC1:NR2-C.X3.BO4-A
60 <br/> TC1 NR0-C.X2.BO2.H2-ATC1:NR1-C.X2.BO2.H2-ATC1:NR1-C.X3.BO3.H1-ATC1:NR2
61 <br/> -C.X2.BO2.H2-ATC1:NR2-N.X3.BO3-ATC1:NR2-O.X1.BO1.H1-ATC1 NR0-C.X2.B...</div>
62 <div class="OptionsBox">
63 FingerprintsVector;AtomTypesCount:AtomicInvariantsAtomTypes:ArbitraryS
64 <br/> ize;10;NumericalValues;IDsAndValuesString;C.X1.BO1.H3 C.X2.BO2.H2 C.X2
65 <br/> .BO3.H1 C.X3.BO3.H1 C.X3.BO4 F.X1.BO1 N.X2.BO2.H1 N.X3.BO3 O.X1.BO1.H1
66 <br/> O.X1.BO2;2 4 14 3 10 1 1 1 3 2</div>
67 <div class="OptionsBox">
68 FingerprintsVector;AtomTypesCount:SLogPAtomTypes:ArbitrarySize;16;Nume
69 <br/> ricalValues;IDsAndValuesString;C1 C10 C11 C14 C18 C20 C21 C22 C5 CS F
70 <br/> N11 N4 O10 O2 O9;5 1 1 1 14 4 2 1 2 2 1 1 1 1 3 1</div>
71 <div class="OptionsBox">
72 FingerprintsVector;AtomTypesCount:SLogPAtomTypes:FixedSize;67;OrderedN
73 <br/> umericalValues;IDsAndValuesString;C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C
74 <br/> 12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 CS N1 N
75 <br/> 2 N3 N4 N5 N6 N7 N8 N9 N10 N11 N12 N13 N14 NS O1 O2 O3 O4 O5 O6 O7 O8
76 <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
77 <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>
78 <div class="OptionsBox">
79 FingerprintsVector;EStateIndicies:ArbitrarySize;11;NumericalValues;IDs
80 <br/> AndValuesString;SaaCH SaasC SaasN SdO SdssC SsCH3 SsF SsOH SssCH2 SssN
81 <br/> H SsssCH;24.778 4.387 1.993 25.023 -1.435 3.975 14.006 29.759 -0.073 3
82 <br/> .024 -2.270</div>
83 <div class="OptionsBox">
84 FingerprintsVector;EStateIndicies:FixedSize;87;OrderedNumericalValues;
85 <br/> ValuesString;0 0 0 0 0 0 0 3.975 0 -0.073 0 0 24.778 -2.270 0 0 -1.435
86 <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
87 <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
88 <br/> 0 0 0 0 0 0 0 0 0 0 0 0 0 0</div>
89 <div class="OptionsBox">
90 FingerprintsVector;ExtendedConnectivity:AtomicInvariantsAtomTypes:Radi
91 <br/> us2;60;AlphaNumericalValues;ValuesString;73555770 333564680 352413391
92 <br/> 666191900 1001270906 1371674323 1481469939 1977749791 2006158649 21414
93 <br/> 08799 49532520 64643108 79385615 96062769 273726379 564565671 85514103
94 <br/> 5 906706094 988546669 1018231313 1032696425 1197507444 1331250018 1338
95 <br/> 532734 1455473691 1607485225 1609687129 1631614296 1670251330 17303...</div>
96 <div class="OptionsBox">
97 FingerprintsVector;ExtendedConnectivityCount:AtomicInvariantsAtomTypes
98 <br/> :Radius2;60;NumericalValues;IDsAndValuesString;73555770 333564680 3524
99 <br/> 13391 666191900 1001270906 1371674323 1481469939 1977749791 2006158649
100 <br/> 2141408799 49532520 64643108 79385615 96062769 273726379 564565671...;
101 <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
102 <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>
103 <div class="OptionsBox">
104 FingerprintsBitVector;ExtendedConnectivityBits:AtomicInvariantsAtomTyp
105 <br/> es:Radius2;1024;BinaryString;Ascending;0000000000000000000000000000100
106 <br/> 0000000001010000000110000011000000000000100000000000000000000000100001
107 <br/> 1000000110000000000000000000000000010011000000000000000000000000010000
108 <br/> 0000000000000000000000000010000000000000000001000000000000000000000000
109 <br/> 0000000000010000100001000000000000101000000000000000100000000000000...</div>
110 <div class="OptionsBox">
111 FingerprintsVector;ExtendedConnectivity:FunctionalClassAtomTypes:Radiu
112 <br/> s2;57;AlphaNumericalValues;ValuesString;24769214 508787397 850393286 8
113 <br/> 62102353 981185303 1231636850 1649386610 1941540674 263599683 32920567
114 <br/> 1 571109041 639579325 683993318 723853089 810600886 885767127 90326012
115 <br/> 7 958841485 981022393 1126908698 1152248391 1317567065 1421489994 1455
116 <br/> 632544 1557272891 1826413669 1983319256 2015750777 2029559552 20404...</div>
117 <div class="OptionsBox">
118 FingerprintsVector;ExtendedConnectivity:EStateAtomTypes:Radius2;62;Alp
119 <br/> haNumericalValues;ValuesString;25189973 528584866 662581668 671034184
120 <br/> 926543080 1347067490 1738510057 1759600920 2034425745 2097234755 21450
121 <br/> 44754 96779665 180364292 341712110 345278822 386540408 387387308 50430
122 <br/> 1706 617094135 771528807 957666640 997798220 1158349170 1291258082 134
123 <br/> 1138533 1395329837 1420277211 1479584608 1486476397 1487556246 1566...</div>
124 <div class="OptionsBox">
125 FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000
126 <br/> 0000000000000000000000000000000001001000010010000000010010000000011100
127 <br/> 0100101010111100011011000100110110000011011110100110111111111111011111
128 <br/> 11111111111110111000</div>
129 <div class="OptionsBox">
130 FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011
131 <br/> 1110011111100101111111000111101100110000000000000011100010000000000000
132 <br/> 0000000000000000000000000000000000000000000000101000000000000000000000
133 <br/> 0000000000000000000000000000000000000000000000000000000000000000000000
134 <br/> 0000000000000000000000000000000000000011000000000000000000000000000000
135 <br/> 0000000000000000000000000000000000000000</div>
136 <div class="OptionsBox">
137 FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri
138 <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
139 <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
140 <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
141 <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
142 <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>
143 <div class="OptionsBox">
144 FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri
145 <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
146 <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
147 <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
148 <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
149 <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>
150 <div class="OptionsBox">
151 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLeng
152 <br/> th1:MaxLength8;1024;BinaryString;Ascending;001000010011010101011000110
153 <br/> 0100010101011000101001011100110001000010001001101000001001001001001000
154 <br/> 0010110100000111001001000001001010100100100000000011000000101001011100
155 <br/> 0010000001000101010100000100111100110111011011011000000010110111001101
156 <br/> 0101100011000000010001000011000010100011101100001000001000100000000...</div>
157 <div class="OptionsBox">
158 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength
159 <br/> 1:MaxLength8;432;NumericalValues;IDsAndValuesPairsString;C.X1.BO1.H3 2
160 <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
161 <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
162 <br/> 2 C.X2.BO2.H2C.X2.BO2.H2 1 C.X2.BO2.H2C.X3.BO3.H1 4 C.X2.BO2.H2C.X3.BO
163 <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>
164 <div class="OptionsBox">
165 FingerprintsVector;PathLengthCount:MMFF94AtomTypes:MinLength1:MaxLengt
166 <br/> h8;463;NumericalValues;IDsAndValuesPairsString;C5A 2 C5B 2 C=ON 1 CB 1
167 <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
168 <br/> 5 2 C5ACB 1 C5ACR 1 C5B:C5B 1 C5BC=ON 1 C5BCB 1 C=ON=O=CN 1 C=ONNC=O 1
169 <br/> CB:CB 18 CBF 1 CBNC=O 1 COO=O=CO 1 COOCR 1 COOOC=O 1 CRCR 7 CRN5 1 CR
170 <br/> OR 2 C5A:C5B:C5B 2 C5A:C5BC=ON 1 C5A:C5BCB 1 C5A:N5:C5A 1 C5A:N5CR ...</div>
171 <div class="OptionsBox">
172 FingerprintsVector;TopologicalAtomPairs:AtomicInvariantsAtomTypes:MinD
173 <br/> istance1:MaxDistance10;223;NumericalValues;IDsAndValuesString;C.X1.BO1
174 <br/> .H3-D1-C.X3.BO3.H1 C.X2.BO2.H2-D1-C.X2.BO2.H2 C.X2.BO2.H2-D1-C.X3.BO3.
175 <br/> H1 C.X2.BO2.H2-D1-C.X3.BO4 C.X2.BO2.H2-D1-N.X3.BO3 C.X2.BO3.H1-D1-...;
176 <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
177 <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>
178 <div class="OptionsBox">
179 FingerprintsVector;TopologicalAtomPairs:FunctionalClassAtomTypes:MinDi
180 <br/> stance1:MaxDistance10;144;NumericalValues;IDsAndValuesString;Ar-D1-Ar
181 <br/> Ar-D1-Ar.HBA Ar-D1-HBD Ar-D1-Hal Ar-D1-None Ar.HBA-D1-None HBA-D1-NI H
182 <br/> BA-D1-None HBA.HBD-D1-NI HBA.HBD-D1-None HBD-D1-None NI-D1-None No...;
183 <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
184 <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>
185 <div class="OptionsBox">
186 FingerprintsVector;TopologicalAtomTorsions:AtomicInvariantsAtomTypes;3
187 <br/> 3;NumericalValues;IDsAndValuesString;C.X1.BO1.H3-C.X3.BO3.H1-C.X3.BO4-
188 <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
189 <br/> 2.H2-C.X3.BO3.H1-C.X2.BO2.H2 C.X2.BO2.H2-C.X2.BO2.H2-C.X3.BO3.H1-O...;
190 <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>
191 <div class="OptionsBox">
192 FingerprintsVector;TopologicalAtomTorsions:EStateAtomTypes;36;Numerica
193 <br/> lValues;IDsAndValuesString;aaCH-aaCH-aaCH-aaCH aaCH-aaCH-aaCH-aasC aaC
194 <br/> H-aaCH-aasC-aaCH aaCH-aaCH-aasC-aasC aaCH-aaCH-aasC-sF aaCH-aaCH-aasC-
195 <br/> ssNH aaCH-aasC-aasC-aasC aaCH-aasC-aasC-aasN aaCH-aasC-ssNH-dssC a...;
196 <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>
197 <div class="OptionsBox">
198 FingerprintsVector;TopologicalAtomTriplets:AtomicInvariantsAtomTypes:M
199 <br/> inDistance1:MaxDistance10;3096;NumericalValues;IDsAndValuesString;C.X1
200 <br/> .BO1.H3-D1-C.X1.BO1.H3-D1-C.X3.BO3.H1-D2 C.X1.BO1.H3-D1-C.X2.BO2.H2-D1
201 <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
202 <br/> -C.X2.BO2.H2-D4-C.X2.BO2.H2-D5 C.X1.BO1.H3-D1-C.X2.BO2.H2-D6-C.X3....;
203 <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
204 <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>
205 <div class="OptionsBox">
206 FingerprintsVector;TopologicalAtomTriplets:SYBYLAtomTypes:MinDistance1
207 <br/> :MaxDistance10;2332;NumericalValues;IDsAndValuesString;C.2-D1-C.2-D9-C
208 <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-
209 <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
210 <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.
211 <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>
212 <div class="OptionsBox">
213 FingerprintsVector;TopologicalPharmacophoreAtomPairs:ArbitrarySize:Min
214 <br/> Distance1:MaxDistance10;54;NumericalValues;IDsAndValuesString;H-D1-H H
215 <br/> -D1-NI HBA-D1-NI HBD-D1-NI H-D2-H H-D2-HBA H-D2-HBD HBA-D2-HBA HBA-D2-
216 <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
217 <br/> BA H-D4-HBD HBA-D4-HBA HBA-D4-HBD HBD-D4-HBD H-D5-H H-D5-HBA H-D5-...;
218 <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
219 <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>
220 <div class="OptionsBox">
221 FingerprintsVector;TopologicalPharmacophoreAtomPairs:FixedSize:MinDist
222 <br/> ance1:MaxDistance10;150;OrderedNumericalValues;ValuesString;18 0 0 1 0
223 <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
224 <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
225 <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
226 <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>
227 <div class="OptionsBox">
228 FingerprintsVector;TopologicalPharmacophoreAtomTriplets:ArbitrarySize:
229 <br/> MinDistance1:MaxDistance10;696;NumericalValues;IDsAndValuesString;Ar1-
230 <br/> Ar1-Ar1 Ar1-Ar1-H1 Ar1-Ar1-HBA1 Ar1-Ar1-HBD1 Ar1-H1-H1 Ar1-H1-HBA1 Ar1
231 <br/> -H1-HBD1 Ar1-HBA1-HBD1 H1-H1-H1 H1-H1-HBA1 H1-H1-HBD1 H1-HBA1-HBA1 H1-
232 <br/> HBA1-HBD1 H1-HBA1-NI1 H1-HBD1-NI1 HBA1-HBA1-NI1 HBA1-HBD1-NI1 Ar1-...;
233 <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
234 <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
235 <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>
236 <div class="OptionsBox">
237 FingerprintsVector;TopologicalPharmacophoreAtomTriplets:FixedSize:MinD
238 <br/> istance1:MaxDistance10;2692;OrderedNumericalValues;ValuesString;46 106
239 <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
240 <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
241 <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
242 <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>
243 <p>
244 </p>
245 <h2>METHODS</h2>
246 <dl>
247 <dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt>
248 <dd>
249 <div class="OptionsBox">
250 $NewFingerprintsTextFileIO = new FileIO::FingerprintsTextFileIO(%IOParameters);</div>
251 <p>Using specified <em>IOParameters</em> names and values hash, <strong>new</strong> method creates a new
252 object and returns a reference to a newly created <strong>FingerprintsTextFileIO</strong> object. By default,
253 the following properties are initialized during <em>Read</em> mode:</p>
254 <div class="OptionsBox">
255 Name = '';
256 <br/> Mode = 'Read';
257 <br/> Status = 0;
258 <br/> FingerprintsStringMode = 'AutoDetect';
259 <br/> FingerprintsCol = 'AutoDetect';
260 <br/> ColMode = 'ColNum';
261 <br/> CompoundIDCol = 'AutoDetect';
262 <br/> CompoundIDPrefix = 'Cmpd';
263 <br/> InDelim = 'Comma';
264 <br/> ValidateData = 1;
265 <br/> DetailLevel = 1;</div>
266 <p>During <em>Write</em> mode, the following properties get initialize by default:</p>
267 <div class="OptionsBox">
268 FingerprintsStringMode = undef;</div>
269 <div class="OptionsBox">
270 BitStringFormat = HexadecimalString;
271 <br/> BitsOrder = Ascending;</div>
272 <div class="OptionsBox">
273 VectorStringFormat = NumericalValuesString or ValuesString;
274 <br/> OutDelim = 'Comma';
275 <br/> OutQuote = 1;</div>
276 <p>Examples:</p>
277 <div class="OptionsBox">
278 $NewFingerprintsTextFileIO = new FileIO::FingerprintsTextFileIO(
279 'Name' =&gt; 'Sample.csv',
280 'Mode' =&gt; 'Read');</div>
281 <div class="OptionsBox">
282 $NewFingerprintsTextFileIO = new FileIO::FingerprintsTextFileIO(
283 'Name' =&gt; 'Sample.csv',
284 'Mode' =&gt; 'Read',;
285 'FingerprintsStringMode' =&gt;
286 'AutoDetect',
287 'ColMode' =&gt; 'ColLabel',
288 'FingerprintsCol' =&gt; 'Fingerprints',
289 'CompoundIDCol' =&gt; 'CompoundID',
290 'InDelim' =&gt; 'Comma');</div>
291 <div class="OptionsBox">
292 $NewFingerprintsTextFileIO = new FileIO::FingerprintsTextFileIO(
293 'Name' =&gt; 'Sample.csv',
294 'Mode' =&gt; 'Write',
295 'FingerprintsStringMode' =&gt;
296 'FingerprintsBitVectorString',
297 'Overwrite' =&gt; 1,
298 'BitStringFormat' =&gt; 'HexadecimalString',
299 'BitsOrder' =&gt; 'Ascending');</div>
300 <div class="OptionsBox">
301 $NewFingerprintsTextFileIO = new FileIO::FingerprintsTextFileIO(
302 'Name' =&gt; 'Sample.tsv',
303 'Mode' =&gt; 'Write',
304 'FingerprintsStringMode' =&gt;
305 'FingerprintsVectorString',
306 'Overwrite' =&gt; 1,
307 'VectorStringFormat' =&gt; 'IDsAndValuesString',
308 'OutDelim' =&gt; 'Tab',
309 'OutQuote' =&gt; 0);</div>
310 </dd>
311 <dt><strong><a name="getdatacollabels" class="item"><strong>GetDataColLabels</strong></a></strong></dt>
312 <dd>
313 <div class="OptionsBox">
314 @ColLabels = $FingerprintsTextFileIO-&gt;GetDataColLabels();
315 <br/> $NumOfColLabels = $FingerprintsTextFileIO-&gt;GetDataColLabels();</div>
316 <p>Returns an array of <strong>ColLabels</strong> from first line in text file. In scalar context, it returns
317 number of column labels.</p>
318 </dd>
319 <dt><strong><a name="getdatalinewords" class="item"><strong>GetDataLineWords</strong></a></strong></dt>
320 <dd>
321 <div class="OptionsBox">
322 @DataWords = $FingerprintsTextFileIO-&gt;GetDataLineWords();
323 <br/> $NumOfDataWords = $FingerprintsTextFileIO-&gt;GetDataLineWords();</div>
324 <p>Returns an array of <strong>DataWords</strong> in current data line. In scalar context, it returns
325 number of data words.</p>
326 </dd>
327 <dt><strong><a name="getfingerprints" class="item"><strong>GetFingerprints</strong></a></strong></dt>
328 <dd>
329 <div class="OptionsBox">
330 $FingerprintsObject = $FingerprintsTextFileIO-&gt;GetFingerprints();</div>
331 <p>Returns <strong>FingerprintsObject</strong> generated for current data line using fingerprints bit-vector
332 or vector string data. The fingerprints object corresponds to any of the supported fingerprints
333 such as PathLengthFingerprints, ExtendedConnectivity, and so on.</p>
334 </dd>
335 <dt><strong><a name="getfingerprintsstring" class="item"><strong>GetFingerprintsString</strong></a></strong></dt>
336 <dd>
337 <div class="OptionsBox">
338 $FingerprintsString = $FingerprintsTextFileIO-&gt;GetFingerprintsString();</div>
339 <p>Returns <strong>FingerprintsString</strong> for current data line.</p>
340 </dd>
341 <dt><strong><a name="isfingerprintsdatavalid" class="item"><strong>IsFingerprintsDataValid</strong></a></strong></dt>
342 <dd>
343 <div class="OptionsBox">
344 $Status = $FingerprintsTextFileIO-&gt;IsFingerprintsDataValid();</div>
345 <p>Returns 1 or 0 based on whether <strong>FingerprintsObject</strong> is valid.</p>
346 </dd>
347 <dt><strong><a name="isfingerprintsfiledatavalid" class="item"><strong>IsFingerprintsFileDataValid</strong></a></strong></dt>
348 <dd>
349 <div class="OptionsBox">
350 $Status = $FingerprintsTextFileIO-&gt;IsFingerprintsFileDataValid();</div>
351 <p>Returns 1 or 0 based on whether text file contains valid fingerprints data.</p>
352 </dd>
353 <dt><strong><a name="isfingerprintstextfile" class="item"><strong>IsFingerprintsTextFile</strong></a></strong></dt>
354 <dd>
355 <div class="OptionsBox">
356 $Status = $FingerprintsTextFileIO-&gt;IsFingerprintsTextFile($FileName);
357 <br/> $Status = FileIO::FingerprintsTextFileIO::IsFingerprintsTextFile($FileName);</div>
358 <p>Returns 1 or 0 based on whether <em>FileName</em> is a fingerprints text file.</p>
359 </dd>
360 <dt><strong><a name="next_or_read" class="item"><strong>Next or Read</strong></a></strong></dt>
361 <dd>
362 <div class="OptionsBox">
363 $FingerprintsTextFileIO = $FingerprintsTextFileIO-&gt;Next();
364 <br/> $FingerprintsTextFileIO = $FingerprintsTextFileIO-&gt;Read();</div>
365 <p>Reads next available fingerprints line in text file, processes the data, generates appropriate
366 fingerprints object, and returns <strong>FingerprintsTextFileIO</strong>. The generated fingerprints object
367 is available using method <strong>GetFingerprints</strong>.</p>
368 </dd>
369 <dt><strong><a name="setbitstringformat" class="item"><strong>SetBitStringFormat</strong></a></strong></dt>
370 <dd>
371 <div class="OptionsBox">
372 $FingerprintsTextFileIO-&gt;SetBitStringFormat($Format);</div>
373 <p>Sets bit string <em>Format</em> for fingerprints bit-vector string data in a text file and returns
374 <strong>FingerprintsTextFileIO</strong>. Possible values for <strong>BitStringFormat</strong>: <em>BinaryString or HexadecimalString</em>.</p>
375 </dd>
376 <dt><strong><a name="setbitsorder" class="item"><strong>SetBitsOrder</strong></a></strong></dt>
377 <dd>
378 <div class="OptionsBox">
379 $FingerprintsTextFileIO-&gt;SetBitsOrder($BitsOrder);</div>
380 <p>Sets <em>BitsOrder</em> for fingerprints bit-vector string data in a text file and returns <strong>FingerprintsTextFileIO</strong>.
381 Possible values for <strong>BitsOrder</strong>: <em>Ascending or Descending</em>.</p>
382 </dd>
383 <dt><strong><a name="setcolmode" class="item"><strong>SetColMode</strong></a></strong></dt>
384 <dd>
385 <div class="OptionsBox">
386 $FingerprintsTextFileIO-&gt;SetColMode($ColMode);</div>
387 <p>Sets <em>ColMode</em> for a text file and returns <strong>FingerprintsTextFileIO</strong>. Possible values for <strong>ColMode</strong>:
388 <em>ColNum or ColLabel</em>.</p>
389 </dd>
390 <dt><strong><a name="setdatacollabels" class="item"><strong>SetDataColLabels</strong></a></strong></dt>
391 <dd>
392 <div class="OptionsBox">
393 $FingerprintsTextFileIO-&gt;SetDataColLabels(@ColLabels);
394 <br/> $FingerprintsTextFileIO-&gt;SetDataColLabels(\@ColLabels);</div>
395 <p>Sets <em>ColLabels</em> for a text file using an array or a reference to an array containing column labels
396 and returns <strong>FingerprintsTextFileIO</strong>.</p>
397 </dd>
398 <dt><strong><a name="setdatalinewords" class="item"><strong>SetDataLineWords</strong></a></strong></dt>
399 <dd>
400 <div class="OptionsBox">
401 $FingerprintsTextFileIO-&gt;SetDataLineWords(@LineWords);
402 <br/> $FingerprintsTextFileIO-&gt;SetDataLineWords(\@LineWords);</div>
403 <p>Sets <em>DataLineWords</em> for a text file using an array or a reference to an array containing data words
404 and returns <strong>FingerprintsTextFileIO</strong>.</p>
405 </dd>
406 <dt><strong><a name="setdetaillevel" class="item"><strong>SetDetailLevel</strong></a></strong></dt>
407 <dd>
408 <div class="OptionsBox">
409 $FingerprintsTextFileIO-&gt;SetDetailLevel($Level);</div>
410 <p>Sets details <em>Level</em> for generating diagnostics messages during text file processing and returns
411 <strong>FingerprintsTextFileIO</strong>. Possible values: <em>Positive integers</em>.</p>
412 </dd>
413 <dt><strong><a name="setfingerprints" class="item"><strong>SetFingerprints</strong></a></strong></dt>
414 <dd>
415 <div class="OptionsBox">
416 $FingerprintsTextFileIO-&gt;SetFingerprints($FingerprintsObject);</div>
417 <p>Sets <em>FingerprintsObject</em> for current data line and returns <strong>FingerprintsTextFileIO</strong>.</p>
418 </dd>
419 <dt><strong><a name="setfingerprintsstring" class="item"><strong>SetFingerprintsString</strong></a></strong></dt>
420 <dd>
421 <div class="OptionsBox">
422 $FingerprintsTextFileIO-&gt;SetFingerprintsString($FingerprintsString);</div>
423 <p>Sets <em>FingerprintsString</em> for current data line and returns <strong>FingerprintsTextFileIO</strong>.</p>
424 </dd>
425 <dt><strong><a name="setfingerprintsstringmode" class="item"><strong>SetFingerprintsStringMode</strong></a></strong></dt>
426 <dd>
427 <div class="OptionsBox">
428 $FingerprintsTextFileIO-&gt;SetFingerprintsStringMode($Mode);</div>
429 <p>Sets <em>FingerprintsStringMode</em> for text file and returns <strong>FingerprintsTextFileIO</strong>.
430 Possible values: <em>AutoDetect, FingerprintsBitVectorString, or FingerprintsVectorString</em></p>
431 </dd>
432 <dt><strong><a name="setindelim" class="item"><strong>SetInDelim</strong></a></strong></dt>
433 <dd>
434 <div class="OptionsBox">
435 $FingerprintsTextFileIO-&gt;SetInDelim($InDelim);</div>
436 <p>Sets <em>InDelim</em> for text file and returns <strong>FingerprintsTextFileIO</strong>. Possible values: <em>comma,
437 semicolon, tab</em>.</p>
438 </dd>
439 <dt><strong><a name="setoutdelim" class="item"><strong>SetOutDelim</strong></a></strong></dt>
440 <dd>
441 <div class="OptionsBox">
442 $FingerprintsTextFileIO-&gt;SetOutDelim($OutDelim);</div>
443 <p>Sets <em>OutDelim</em> for text file and returns <strong>FingerprintsTextFileIO</strong>. Possible values: <em>comma,
444 semicolon, tab</em>.</p>
445 </dd>
446 <dt><strong><a name="setvectorstringformat" class="item"><strong>SetVectorStringFormat</strong></a></strong></dt>
447 <dd>
448 <div class="OptionsBox">
449 $FingerprintsTextFileIO-&gt;SetVectorStringFormat($Format);</div>
450 <p>Sets <em>VectorStringFormat</em> for text file and returns <strong>FingerprintsTextFileIO</strong>. Possible values:
451 <em>IDsAndValuesString, IDsAndValuesPairsString, ValuesAndIDsString, ValuesAndIDsPairsString</em>.</p>
452 </dd>
453 <dt><strong><a name="writefingerprints" class="item"><strong>WriteFingerprints</strong></a></strong></dt>
454 <dd>
455 <div class="OptionsBox">
456 $FingerprintsTextFileIO-&gt;WriteFingerprints($FingerprintsObject,
457 @DataColValues);</div>
458 <p>Writes fingerprints string generated from <em>FingerprintsObject</em> object and other data including
459 <em>DataColValues</em> to text file and returns <strong>FingerprintsTextFileIO</strong>.</p>
460 </dd>
461 <dt><strong><a name="writefingerprintsstring" class="item"><strong>WriteFingerprintsString</strong></a></strong></dt>
462 <dd>
463 <div class="OptionsBox">
464 $FingerprintsSDFileIO-&gt;WriteFingerprints($FingerprintsString,
465 @DataColValues);</div>
466 <p>Writes <em>FingerprintsString</em> and other data including <em>DataColValues</em> to text file and returns
467 <strong>FingerprintsTextFileIO</strong>.</p>
468 <p>Caveats:</p>
469 <div class="OptionsBox">
470 o FingerprintsStringMode, BitStringFormat, BitsOrder, VectorStringFormat
471 values are ignored during writing of fingerprints and it's written to the file
472 as it is.</div>
473 </dd>
474 </dl>
475 <p>
476 </p>
477 <h2>AUTHOR</h2>
478 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
479 <p>
480 </p>
481 <h2>SEE ALSO</h2>
482 <p><a href="./FingerprintsSDFileIO.html">FingerprintsSDFileIO.pm</a>,&nbsp<a href="./FingerprintsFPFileIO.html">FingerprintsFPFileIO.pm</a>
483 </p>
484 <p>
485 </p>
486 <h2>COPYRIGHT</h2>
487 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
488 <p>This file is part of MayaChemTools.</p>
489 <p>MayaChemTools is free software; you can redistribute it and/or modify it under
490 the terms of the GNU Lesser General Public License as published by the Free
491 Software Foundation; either version 3 of the License, or (at your option)
492 any later version.</p>
493 <p>&nbsp</p><p>&nbsp</p><div class="DocNav">
494 <table width="100%" border=0 cellpadding=0 cellspacing=2>
495 <tr align="left" valign="top"><td width="33%" align="left"><a href="./FingerprintsSDFileIO.html" title="FingerprintsSDFileIO.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./MDLMolFileIO.html" title="MDLMolFileIO.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>FileIO::FingerprintsTextFileIO.pm</strong></td></tr>
496 </table>
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500 <img src="../../images/h2o2.png">
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