Mercurial > repos > deepakjadmin > mayatool3_test3

comparison mayachemtools/docs/modules/html/FingerprintsFPFileIO.html @ 0:73ae111cf86f draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Uploaded
author deepakjadmin
date Wed, 20 Jan 2016 11:55:01 -0500
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:73ae111cf86f
1 <html>
2 <head>
3 <title>MayaChemTools:Documentation:FileIO::FingerprintsFPFileIO.pm</title>
4 <meta http-equiv="content-type" content="text/html;charset=utf-8">
5 <link rel="stylesheet" type="text/css" href="../../css/MayaChemTools.css">
6 </head>
7 <body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10">
8 <br/>
9 <center>
10 <a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a>
11 </center>
12 <br/>
13 <div class="DocNav">
14 <table width="100%" border=0 cellpadding=0 cellspacing=2>
15 <tr align="left" valign="top"><td width="33%" align="left"><a href="./FileIO.html" title="FileIO.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./FingerprintsSDFileIO.html" title="FingerprintsSDFileIO.html">Next</a></td><td width="34%" align="middle"><strong>FileIO::FingerprintsFPFileIO.pm</strong></td><td width="33%" align="right"><a href="././code/FingerprintsFPFileIO.html" title="View source code">Code</a>&nbsp;|&nbsp;<a href="./../pdf/FingerprintsFPFileIO.pdf" title="PDF US Letter Size">PDF</a>&nbsp;|&nbsp;<a href="./../pdfgreen/FingerprintsFPFileIO.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a>&nbsp;|&nbsp;<a href="./../pdfa4/FingerprintsFPFileIO.pdf" title="PDF A4 Size">PDFA4</a>&nbsp;|&nbsp;<a href="./../pdfa4green/FingerprintsFPFileIO.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>FingerprintsFPFileIO</p>
22 <p>
23 </p>
24 <h2>SYNOPSIS</h2>
25 <p>use FileIO::FingerprintsFPFileIO;</p>
26 <p>use FileIO::FingerprintsFPFileIO qw(:all);</p>
27 <p>
28 </p>
29 <h2>DESCRIPTION</h2>
30 <p><strong>FingerprintsFPFileIO</strong> class provides the following methods:</p>
31 <p> <a href="#new">new</a>, <a href="#getfingerprints">GetFingerprints</a>, <a href="#getfingerprintsstring">GetFingerprintsString</a>, <a href="#getheaderdatakeyvalue">GetHeaderDataKeyValue</a>
32 , <a href="#getheaderdatakeys">GetHeaderDataKeys</a>, <a href="#getheaderdatakeysandvalues">GetHeaderDataKeysAndValues</a>, <a href="#getpartialfingerprintsstring">GetPartialFingerprintsString</a>
33 , <a href="#getrequiredheaderdatakeys">GetRequiredHeaderDataKeys</a>, <a href="#getrequiredheaderdatakeysandvalues">GetRequiredHeaderDataKeysAndValues</a>
34 , <a href="#isfingerprintsdatavalid">IsFingerprintsDataValid</a>, <a href="#isfingerprintsfpfile">IsFingerprintsFPFile</a>, <a href="#isfingerprintsfiledatavalid">IsFingerprintsFileDataValid</a>
35 , <a href="#isheaderdatakeypresent">IsHeaderDataKeyPresent</a>, <a href="#next">Next</a>, <a href="#read">Read</a>, <a href="#setbitstringformat">SetBitStringFormat</a>, <a href="#setbitsorder">SetBitsOrder</a>
36 , <a href="#setcompoundid">SetCompoundID</a>, <a href="#setdetaillevel">SetDetailLevel</a>, <a href="#setfingerprints">SetFingerprints</a>, <a href="#setfingerprintsstring">SetFingerprintsString</a>
37 , <a href="#setfingerprintsstringmode">SetFingerprintsStringMode</a>, <a href="#setpartialfingerprintsstring">SetPartialFingerprintsString</a>, <a href="#setvectorstringformat">SetVectorStringFormat</a>
38 , <a href="#writefingerprints">WriteFingerprints</a>, <a href="#writefingerprintsstring">WriteFingerprintsString</a>
39 </p><p>The following methods can also be used as functions:</p>
40 <p>IsFingerprintsFPFile</p>
41 <p><strong>FingerprintsFPFileIO</strong> class is derived from <em>FileIO</em> class and uses its methods to support
42 generic file related functionality.</p>
43 <p>The MayaChemTools fingerprints file (FP) format with <strong>.fpf</strong> or <strong>.fp</strong> file extensions supports
44 two types of fingerprints data: fingerprints bit-vectors and fingerprints vectors.</p>
45 <p>Example of FP file format containing fingerprints bit-vector string data:</p>
46 <div class="OptionsBox">
47 #
48 <br/> # Package = MayaChemTools 7.4
49 <br/> # ReleaseDate = Oct 21, 2010
50 <br/> #
51 <br/> # TimeStamp = Mon Mar 7 15:14:01 2011
52 <br/> #
53 <br/> # FingerprintsStringType = FingerprintsBitVector
54 <br/> #
55 <br/> # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:...
56 <br/> # Size = 1024
57 <br/> # BitStringFormat = HexadecimalString
58 <br/> # BitsOrder = Ascending
59 <br/> #
60 <br/> Cmpd1 9c8460989ec8a49913991a6603130b0a19e8051c89184414953800cc21510...
61 <br/> Cmpd2 000000249400840040100042011001001980410c000000001010088001120...
62 <br/> ... ...
63 <br/> ... ..</div>
64 <p>Example of FP file format containing fingerprints vector string data:</p>
65 <div class="OptionsBox">
66 #
67 <br/> # Package = MayaChemTools 7.4
68 <br/> # ReleaseDate = Oct 21, 2010
69 <br/> #
70 <br/> # TimeStamp = Mon Mar 7 15:14:01 2011
71 <br/> #
72 <br/> # FingerprintsStringType = FingerprintsVector
73 <br/> #
74 <br/> # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:...
75 <br/> # VectorStringFormat = IDsAndValuesString
76 <br/> # VectorValuesType = NumericalValues
77 <br/> #
78 <br/> Cmpd1 338;C F N O C:C C:N C=O CC CF CN CO C:C:C C:C:N C:CC C:CF C:CN C:
79 <br/> N:C C:NC CC:N CC=O CCC CCN CCO CNC NC=O O=CO C:C:C:C C:C:C:N C:C:CC...;
80 <br/> 33 1 2 5 21 2 2 12 1 3 3 20 2 10 2 2 1 2 2 2 8 2 5 1 1 1 19 2 8 2 2 2 2
81 <br/> 6 2 2 2 2 2 2 2 2 3 2 2 1 4 1 5 1 1 18 6 2 2 1 2 10 2 1 2 1 2 2 2 2 ...
82 <br/> Cmpd2 103;C N O C=N C=O CC CN CO CC=O CCC CCN CCO CNC N=CN NC=O NCN O=C
83 <br/> O C CC=O CCCC CCCN CCCO CCNC CNC=N CNC=O CNCN CCCC=O CCCCC CCCCN CC...;
84 <br/> 15 4 4 1 2 13 5 2 2 15 5 3 2 2 1 1 1 2 17 7 6 5 1 1 1 2 15 8 5 7 2 2 2 2
85 <br/> 1 2 1 1 3 15 7 6 8 3 4 4 3 2 2 1 2 3 14 2 4 7 4 4 4 4 1 1 1 2 1 1 1 ...
86 <br/> ... ...
87 <br/> ... ...</div>
88 <p><strong>FP</strong> file data format consists of two main sections: header section and fingerprints string
89 data section. The header section lines start with # and the first line not starting with # represents
90 the start of fingerprints string data section. The header section contains both the required and
91 optional information which is specified as key = value pairs. The required information
92 describes fingerprints bit-vector and vector strings and used to generate fingerprints objects;
93 the optional information is ignored during generation of fingerpints objects.</p>
94 <p>The key = value data specification in the header section and its processing follows these
95 rules:</p>
96 <div class="OptionsBox">
97 o Leading and trailing spaces for key = value pairs are ignored
98 <br/> o Key and value strings may contain spaces
99 <br/> o Multiple key = value pairs on a single are delimited by semicolon</div>
100 <p>The default optional header data section key = value pairs are:</p>
101 <div class="OptionsBox">
102 # Package = MayaChemTools 7.4
103 <br/> # ReleaseDate = Oct 21, 2010</div>
104 <p>The <strong>FingerprintsStringType</strong> key is required data header key for both fingerprints bit-vector
105 and vector strings. Possible key values: <em>FingerprintsBitVector or FingerprintsVector</em>.
106 For example:</p>
107 <div class="OptionsBox">
108 # FingerprintsStringType = FingerprintsBitVector</div>
109 <p>The required data header keys for fingerprints bit-vector string are: <strong>Description, Size,
110 BitStringFormat, and BitsOrder</strong>. Possible values for <strong>BitStringFormat</strong>: <em>HexadecimalString
111 or BinaryString</em>. Possible values for <strong>BitsOrder</strong>: <em>Ascending or Descending</em>. The <strong>Description</strong>
112 key contains information about various parameters used to generate fingerprints bit-vector
113 string. The <strong>Size</strong> corresponds to number of fingerprints bits and is always less than or equal
114 to number of bits in bit-vetor string which might contain extra bits at the end to round off the
115 size to make it multiple of 8. For example:</p>
116 <div class="OptionsBox">
117 # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:...
118 <br/> # Size = 1024
119 <br/> # BitStringFormat = HexadecimalString
120 <br/> # BitsOrder = Ascending</div>
121 <p>The required data header keys for fingerprints vector string are: <strong>Description, VectorStringFormat,
122 and VectorValuesType</strong>. Possible values for <strong>VectorStringFormat</strong>: <em>DsAndValuesString,
123 IDsAndValuesPairsString, ValuesAndIDsString, ValuesAndIDsPairsString or ValuesString</em>.
124 Possible values for <strong>VectorValuesType</strong>: <em>NumericalValues, OrderedNumericalValues or
125 AlphaNumericalValues</em>. The <strong>Description</strong> keys contains information various parameters used
126 to generate fingerprints vector string. For example:</p>
127 <div class="OptionsBox">
128 # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:...
129 <br/> # VectorStringFormat = IDsAndValuesString
130 <br/> # VectorValuesType = NumericalValues</div>
131 <p>The fingerprints data section for fingerprints bit-vector string contains data in the following
132 format:</p>
133 <div class="OptionsBox">
134 ... ...
135 <br/> CmpdID FingerprintsPartialBitVectorString
136 <br/> ... ...</div>
137 <p>For example:</p>
138 <div class="OptionsBox">
139 ... ...
140 <br/> Cmpd1 9c8460989ec8a49913991a6603130b0a19e8051c89184414953800cc21510...
141 <br/> ... ...</div>
142 <p>The fingerprints data section for fingerprints vector string contains data in the following
143 format:</p>
144 <div class="OptionsBox">
145 ... ...
146 <br/> CmpdID Size;FingerprintsPartialVectorString
147 <br/> ... ...</div>
148 <p>For example:</p>
149 <div class="OptionsBox">
150 ... ...
151 <br/> Cmpd1 338;C F N O C:C C:N C=O CC CF CN CO C:C:C C:C:N C:CC C:CF C:CN C:
152 <br/> N:C C:NC CC:N CC=O CCC CCN CCO CNC NC=O O=CO C:C:C:C C:C:C:N C:C:CC...;
153 <br/> 33 1 2 5 21 2 2 12 1 3 3 20 2 10 2 2 1 2 2 2 8 2 5 1 1 1 19 2 8 2 2 2 2
154 <br/> 6 2 2 2 2 2 2 2 2 3 2 2 1 4 1 5 1 1 18 6 2 2 1 2 10 2 1 2 1 2 2 2 2 ...
155 <br/> ... ...</div>
156 <p>Unlike fingerprints bit-vector string, <em>Size</em> is specified for each partial fingerprints vector string:
157 It may change from molecule to molecule for same type of fingerprints.</p>
158 <p>Values IDs are optional for fingerprints vector string containing <em>OrderedNumericalValues or
159 AlphaNumericalValues</em>; however, they must be present for for <em>NumericalValues</em>. Due to
160 various possible values for <strong>VectorStringFormat</strong>, the fingerprints data section for fingerprints
161 vector string supports following type of data formats:</p>
162 <div class="OptionsBox">
163 CmpdID Size;ID1 ID2 ID3...;Value1 Value2 Value3...
164 <br/> CmpdID Size;ID1 Value1 ID2 Value2 ID3 Value3... ...
165 <br/> CmpdID Size;ValuesAndIDsString: Value1 Value2 Value3...;ID1 ID2 ID3...
166 <br/> CmpdID Size;ValuesAndIDsPairsString: Value1 ID1 Value2 ID2 Value3 ID3... ...
167 <br/> CmpdID Size;Value1 Value2 Value3 ...</div>
168 <p>However, all the fingerprints vector string data present in FP file must correspond to only
169 one of the formats shown above; multiple data formats in the same file are not allowed.</p>
170 <p>The current release of MayaChemTools supports the following types of fingerprint
171 bit-vector and vector strings:</p>
172 <div class="OptionsBox">
173 FingerprintsVector;AtomNeighborhoods:AtomicInvariantsAtomTypes:MinRadi
174 <br/> us0:MaxRadius2;41;AlphaNumericalValues;ValuesString;NR0-C.X1.BO1.H3-AT
175 <br/> C1:NR1-C.X3.BO3.H1-ATC1:NR2-C.X1.BO1.H3-ATC1:NR2-C.X3.BO4-ATC1 NR0-C.X
176 <br/> 1.BO1.H3-ATC1:NR1-C.X3.BO3.H1-ATC1:NR2-C.X1.BO1.H3-ATC1:NR2-C.X3.BO4-A
177 <br/> TC1 NR0-C.X2.BO2.H2-ATC1:NR1-C.X2.BO2.H2-ATC1:NR1-C.X3.BO3.H1-ATC1:NR2
178 <br/> -C.X2.BO2.H2-ATC1:NR2-N.X3.BO3-ATC1:NR2-O.X1.BO1.H1-ATC1 NR0-C.X2.B...</div>
179 <div class="OptionsBox">
180 FingerprintsVector;AtomTypesCount:AtomicInvariantsAtomTypes:ArbitraryS
181 <br/> ize;10;NumericalValues;IDsAndValuesString;C.X1.BO1.H3 C.X2.BO2.H2 C.X2
182 <br/> .BO3.H1 C.X3.BO3.H1 C.X3.BO4 F.X1.BO1 N.X2.BO2.H1 N.X3.BO3 O.X1.BO1.H1
183 <br/> O.X1.BO2;2 4 14 3 10 1 1 1 3 2</div>
184 <div class="OptionsBox">
185 FingerprintsVector;AtomTypesCount:SLogPAtomTypes:ArbitrarySize;16;Nume
186 <br/> ricalValues;IDsAndValuesString;C1 C10 C11 C14 C18 C20 C21 C22 C5 CS F
187 <br/> N11 N4 O10 O2 O9;5 1 1 1 14 4 2 1 2 2 1 1 1 1 3 1</div>
188 <div class="OptionsBox">
189 FingerprintsVector;AtomTypesCount:SLogPAtomTypes:FixedSize;67;OrderedN
190 <br/> umericalValues;IDsAndValuesString;C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C
191 <br/> 12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 CS N1 N
192 <br/> 2 N3 N4 N5 N6 N7 N8 N9 N10 N11 N12 N13 N14 NS O1 O2 O3 O4 O5 O6 O7 O8
193 <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
194 <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>
195 <div class="OptionsBox">
196 FingerprintsVector;EStateIndicies:ArbitrarySize;11;NumericalValues;IDs
197 <br/> AndValuesString;SaaCH SaasC SaasN SdO SdssC SsCH3 SsF SsOH SssCH2 SssN
198 <br/> H SsssCH;24.778 4.387 1.993 25.023 -1.435 3.975 14.006 29.759 -0.073 3
199 <br/> .024 -2.270</div>
200 <div class="OptionsBox">
201 FingerprintsVector;EStateIndicies:FixedSize;87;OrderedNumericalValues;
202 <br/> ValuesString;0 0 0 0 0 0 0 3.975 0 -0.073 0 0 24.778 -2.270 0 0 -1.435
203 <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
204 <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
205 <br/> 0 0 0 0 0 0 0 0 0 0 0 0 0 0</div>
206 <div class="OptionsBox">
207 FingerprintsVector;ExtendedConnectivity:AtomicInvariantsAtomTypes:Radi
208 <br/> us2;60;AlphaNumericalValues;ValuesString;73555770 333564680 352413391
209 <br/> 666191900 1001270906 1371674323 1481469939 1977749791 2006158649 21414
210 <br/> 08799 49532520 64643108 79385615 96062769 273726379 564565671 85514103
211 <br/> 5 906706094 988546669 1018231313 1032696425 1197507444 1331250018 1338
212 <br/> 532734 1455473691 1607485225 1609687129 1631614296 1670251330 17303...</div>
213 <div class="OptionsBox">
214 FingerprintsVector;ExtendedConnectivityCount:AtomicInvariantsAtomTypes
215 <br/> :Radius2;60;NumericalValues;IDsAndValuesString;73555770 333564680 3524
216 <br/> 13391 666191900 1001270906 1371674323 1481469939 1977749791 2006158649
217 <br/> 2141408799 49532520 64643108 79385615 96062769 273726379 564565671...;
218 <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
219 <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>
220 <div class="OptionsBox">
221 FingerprintsBitVector;ExtendedConnectivityBits:AtomicInvariantsAtomTyp
222 <br/> es:Radius2;1024;BinaryString;Ascending;0000000000000000000000000000100
223 <br/> 0000000001010000000110000011000000000000100000000000000000000000100001
224 <br/> 1000000110000000000000000000000000010011000000000000000000000000010000
225 <br/> 0000000000000000000000000010000000000000000001000000000000000000000000
226 <br/> 0000000000010000100001000000000000101000000000000000100000000000000...</div>
227 <div class="OptionsBox">
228 FingerprintsVector;ExtendedConnectivity:FunctionalClassAtomTypes:Radiu
229 <br/> s2;57;AlphaNumericalValues;ValuesString;24769214 508787397 850393286 8
230 <br/> 62102353 981185303 1231636850 1649386610 1941540674 263599683 32920567
231 <br/> 1 571109041 639579325 683993318 723853089 810600886 885767127 90326012
232 <br/> 7 958841485 981022393 1126908698 1152248391 1317567065 1421489994 1455
233 <br/> 632544 1557272891 1826413669 1983319256 2015750777 2029559552 20404...</div>
234 <div class="OptionsBox">
235 FingerprintsVector;ExtendedConnectivity:EStateAtomTypes:Radius2;62;Alp
236 <br/> haNumericalValues;ValuesString;25189973 528584866 662581668 671034184
237 <br/> 926543080 1347067490 1738510057 1759600920 2034425745 2097234755 21450
238 <br/> 44754 96779665 180364292 341712110 345278822 386540408 387387308 50430
239 <br/> 1706 617094135 771528807 957666640 997798220 1158349170 1291258082 134
240 <br/> 1138533 1395329837 1420277211 1479584608 1486476397 1487556246 1566...</div>
241 <div class="OptionsBox">
242 FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000
243 <br/> 0000000000000000000000000000000001001000010010000000010010000000011100
244 <br/> 0100101010111100011011000100110110000011011110100110111111111111011111
245 <br/> 11111111111110111000</div>
246 <div class="OptionsBox">
247 FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011
248 <br/> 1110011111100101111111000111101100110000000000000011100010000000000000
249 <br/> 0000000000000000000000000000000000000000000000101000000000000000000000
250 <br/> 0000000000000000000000000000000000000000000000000000000000000000000000
251 <br/> 0000000000000000000000000000000000000011000000000000000000000000000000
252 <br/> 0000000000000000000000000000000000000000</div>
253 <div class="OptionsBox">
254 FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri
255 <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
256 <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
257 <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
258 <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
259 <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>
260 <div class="OptionsBox">
261 FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri
262 <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
263 <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
264 <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
265 <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
266 <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>
267 <div class="OptionsBox">
268 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLeng
269 <br/> th1:MaxLength8;1024;BinaryString;Ascending;001000010011010101011000110
270 <br/> 0100010101011000101001011100110001000010001001101000001001001001001000
271 <br/> 0010110100000111001001000001001010100100100000000011000000101001011100
272 <br/> 0010000001000101010100000100111100110111011011011000000010110111001101
273 <br/> 0101100011000000010001000011000010100011101100001000001000100000000...</div>
274 <div class="OptionsBox">
275 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength
276 <br/> 1:MaxLength8;432;NumericalValues;IDsAndValuesPairsString;C.X1.BO1.H3 2
277 <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
278 <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
279 <br/> 2 C.X2.BO2.H2C.X2.BO2.H2 1 C.X2.BO2.H2C.X3.BO3.H1 4 C.X2.BO2.H2C.X3.BO
280 <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>
281 <div class="OptionsBox">
282 FingerprintsVector;PathLengthCount:MMFF94AtomTypes:MinLength1:MaxLengt
283 <br/> h8;463;NumericalValues;IDsAndValuesPairsString;C5A 2 C5B 2 C=ON 1 CB 1
284 <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
285 <br/> 5 2 C5ACB 1 C5ACR 1 C5B:C5B 1 C5BC=ON 1 C5BCB 1 C=ON=O=CN 1 C=ONNC=O 1
286 <br/> CB:CB 18 CBF 1 CBNC=O 1 COO=O=CO 1 COOCR 1 COOOC=O 1 CRCR 7 CRN5 1 CR
287 <br/> OR 2 C5A:C5B:C5B 2 C5A:C5BC=ON 1 C5A:C5BCB 1 C5A:N5:C5A 1 C5A:N5CR ...</div>
288 <div class="OptionsBox">
289 FingerprintsVector;TopologicalAtomPairs:AtomicInvariantsAtomTypes:MinD
290 <br/> istance1:MaxDistance10;223;NumericalValues;IDsAndValuesString;C.X1.BO1
291 <br/> .H3-D1-C.X3.BO3.H1 C.X2.BO2.H2-D1-C.X2.BO2.H2 C.X2.BO2.H2-D1-C.X3.BO3.
292 <br/> H1 C.X2.BO2.H2-D1-C.X3.BO4 C.X2.BO2.H2-D1-N.X3.BO3 C.X2.BO3.H1-D1-...;
293 <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
294 <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>
295 <div class="OptionsBox">
296 FingerprintsVector;TopologicalAtomPairs:FunctionalClassAtomTypes:MinDi
297 <br/> stance1:MaxDistance10;144;NumericalValues;IDsAndValuesString;Ar-D1-Ar
298 <br/> Ar-D1-Ar.HBA Ar-D1-HBD Ar-D1-Hal Ar-D1-None Ar.HBA-D1-None HBA-D1-NI H
299 <br/> BA-D1-None HBA.HBD-D1-NI HBA.HBD-D1-None HBD-D1-None NI-D1-None No...;
300 <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
301 <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>
302 <div class="OptionsBox">
303 FingerprintsVector;TopologicalAtomTorsions:AtomicInvariantsAtomTypes;3
304 <br/> 3;NumericalValues;IDsAndValuesString;C.X1.BO1.H3-C.X3.BO3.H1-C.X3.BO4-
305 <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
306 <br/> 2.H2-C.X3.BO3.H1-C.X2.BO2.H2 C.X2.BO2.H2-C.X2.BO2.H2-C.X3.BO3.H1-O...;
307 <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>
308 <div class="OptionsBox">
309 FingerprintsVector;TopologicalAtomTorsions:EStateAtomTypes;36;Numerica
310 <br/> lValues;IDsAndValuesString;aaCH-aaCH-aaCH-aaCH aaCH-aaCH-aaCH-aasC aaC
311 <br/> H-aaCH-aasC-aaCH aaCH-aaCH-aasC-aasC aaCH-aaCH-aasC-sF aaCH-aaCH-aasC-
312 <br/> ssNH aaCH-aasC-aasC-aasC aaCH-aasC-aasC-aasN aaCH-aasC-ssNH-dssC a...;
313 <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>
314 <div class="OptionsBox">
315 FingerprintsVector;TopologicalAtomTriplets:AtomicInvariantsAtomTypes:M
316 <br/> inDistance1:MaxDistance10;3096;NumericalValues;IDsAndValuesString;C.X1
317 <br/> .BO1.H3-D1-C.X1.BO1.H3-D1-C.X3.BO3.H1-D2 C.X1.BO1.H3-D1-C.X2.BO2.H2-D1
318 <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
319 <br/> -C.X2.BO2.H2-D4-C.X2.BO2.H2-D5 C.X1.BO1.H3-D1-C.X2.BO2.H2-D6-C.X3....;
320 <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
321 <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>
322 <div class="OptionsBox">
323 FingerprintsVector;TopologicalAtomTriplets:SYBYLAtomTypes:MinDistance1
324 <br/> :MaxDistance10;2332;NumericalValues;IDsAndValuesString;C.2-D1-C.2-D9-C
325 <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-
326 <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
327 <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.
328 <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>
329 <div class="OptionsBox">
330 FingerprintsVector;TopologicalPharmacophoreAtomPairs:ArbitrarySize:Min
331 <br/> Distance1:MaxDistance10;54;NumericalValues;IDsAndValuesString;H-D1-H H
332 <br/> -D1-NI HBA-D1-NI HBD-D1-NI H-D2-H H-D2-HBA H-D2-HBD HBA-D2-HBA HBA-D2-
333 <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
334 <br/> BA H-D4-HBD HBA-D4-HBA HBA-D4-HBD HBD-D4-HBD H-D5-H H-D5-HBA H-D5-...;
335 <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
336 <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>
337 <div class="OptionsBox">
338 FingerprintsVector;TopologicalPharmacophoreAtomPairs:FixedSize:MinDist
339 <br/> ance1:MaxDistance10;150;OrderedNumericalValues;ValuesString;18 0 0 1 0
340 <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
341 <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
342 <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
343 <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>
344 <div class="OptionsBox">
345 FingerprintsVector;TopologicalPharmacophoreAtomTriplets:ArbitrarySize:
346 <br/> MinDistance1:MaxDistance10;696;NumericalValues;IDsAndValuesString;Ar1-
347 <br/> Ar1-Ar1 Ar1-Ar1-H1 Ar1-Ar1-HBA1 Ar1-Ar1-HBD1 Ar1-H1-H1 Ar1-H1-HBA1 Ar1
348 <br/> -H1-HBD1 Ar1-HBA1-HBD1 H1-H1-H1 H1-H1-HBA1 H1-H1-HBD1 H1-HBA1-HBA1 H1-
349 <br/> HBA1-HBD1 H1-HBA1-NI1 H1-HBD1-NI1 HBA1-HBA1-NI1 HBA1-HBD1-NI1 Ar1-...;
350 <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
351 <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
352 <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>
353 <div class="OptionsBox">
354 FingerprintsVector;TopologicalPharmacophoreAtomTriplets:FixedSize:MinD
355 <br/> istance1:MaxDistance10;2692;OrderedNumericalValues;ValuesString;46 106
356 <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
357 <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
358 <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
359 <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>
360 <p>
361 </p>
362 <h2>METHODS</h2>
363 <dl>
364 <dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt>
365 <dd>
366 <div class="OptionsBox">
367 $NewFingerprintsFPFileIO = new FileIO::FingerprintsFPFileIO(%IOParameters);</div>
368 <p>Using specified <em>IOParameters</em> names and values hash, <strong>new</strong> method creates a new
369 object and returns a reference to a newly created <strong>FingerprintsFPFileIO</strong> object. By default,
370 the following properties are initialized during <em>Read</em> mode:</p>
371 <div class="OptionsBox">
372 Name = '';
373 <br/> Mode = 'Read';
374 <br/> Status = 0;
375 <br/> FingerprintsStringMode = 'AutoDetect';
376 <br/> ValidateData = 1;
377 <br/> DetailLevel = 1;</div>
378 <p>During <em>Write</em> mode, the following properties get initialize by default:</p>
379 <div class="OptionsBox">
380 FingerprintsStringMode = undef;</div>
381 <div class="OptionsBox">
382 BitStringFormat = HexadecimalString;
383 <br/> BitsOrder = Ascending;</div>
384 <div class="OptionsBox">
385 VectorStringFormat = NumericalValuesString or ValuesString;</div>
386 <p>Examples:</p>
387 <div class="OptionsBox">
388 $NewFingerprintsFPFileIO = new FileIO::FingerprintsFPFileIO(
389 'Name' =&gt; 'Sample.fpf',
390 'Mode' =&gt; 'Read',
391 'FingerprintsStringMode' =&gt;
392 'AutoDetect');</div>
393 <div class="OptionsBox">
394 $NewFingerprintsFPFileIO = new FileIO::FingerprintsFPFileIO(
395 'Name' =&gt; 'Sample.fpf',
396 'Mode' =&gt; 'Write',
397 'FingerprintsStringMode' =&gt;
398 'FingerprintsBitVectorString',
399 'Overwrite' =&gt; 1,
400 'BitStringFormat' =&gt; 'HexadecimalString',
401 'BitsOrder' =&gt; 'Ascending');</div>
402 <div class="OptionsBox">
403 $NewFingerprintsFPFileIO = new FileIO::FingerprintsFPFileIO(
404 'Name' =&gt; 'Sample.fp',
405 'Mode' =&gt; 'Write',
406 'FingerprintsStringMode' =&gt;
407 'FingerprintsVectorString',
408 'Overwrite' =&gt; 1,
409 'VectorStringFormat' =&gt; 'IDsAndValuesString');</div>
410 </dd>
411 <dt><strong><a name="getfingerprints" class="item"><strong>GetFingerprints</strong></a></strong></dt>
412 <dd>
413 <div class="OptionsBox">
414 $FingerprintsObject = $FingerprintsFPFileIO-&gt;GetFingerprints();</div>
415 <p>Returns <strong>FingerprintsObject</strong> generated for current data line using fingerprints bit-vector
416 or vector string data. The fingerprints object corresponds to any of the supported fingerprints
417 such as PathLengthFingerprints, ExtendedConnectivity, and so on.</p>
418 </dd>
419 <dt><strong><a name="getfingerprintsstring" class="item"><strong>GetFingerprintsString</strong></a></strong></dt>
420 <dd>
421 <div class="OptionsBox">
422 $FingerprintsString = $FingerprintsFPFileIO-&gt;GetFingerprintsString();</div>
423 <p>Returns <strong>FingerprintsString</strong> for current data line.</p>
424 </dd>
425 <dt><strong><a name="getheaderdatakeyvalue" class="item"><strong>GetHeaderDataKeyValue</strong></a></strong></dt>
426 <dd>
427 <div class="OptionsBox">
428 $KeyValue = $FingerprintsFPFileIO-&gt;GetHeaderDataKeyValue($Key);</div>
429 <p>Returns <strong>KeyValue</strong> of a data header <em>Key</em>.</p>
430 </dd>
431 <dt><strong><a name="getheaderdatakeys" class="item"><strong>GetHeaderDataKeys</strong></a></strong></dt>
432 <dd>
433 <div class="OptionsBox">
434 @Keys = $FingerprintsFPFileIO-&gt;GetHeaderDataKeys();
435 <br/> $NumOfKeys = $FingerprintsFPFileIO-&gt;GetHeaderDataKeys();</div>
436 <p>Returns an array of data header <strong>Keys</strong> retrieved from data header section of fingerprints
437 file. In scalar context, it returns number of keys.</p>
438 </dd>
439 <dt><strong><a name="getheaderdatakeysandvalues" class="item"><strong>GetHeaderDataKeysAndValues</strong></a></strong></dt>
440 <dd>
441 <div class="OptionsBox">
442 %KeysAndValues = $FingerprintsFPFileIO-&gt;GetHeaderDataKeysAndValues();</div>
443 <p>Returns a hash of data header keys and values retrieved from data header section of fingerprints
444 file.</p>
445 </dd>
446 <dt><strong><a name="getpartialfingerprintsstring" class="item"><strong>GetPartialFingerprintsString</strong></a></strong></dt>
447 <dd>
448 <div class="OptionsBox">
449 $FingerprintsString = $FingerprintsFPFileIO-&gt;GetPartialFingerprintsString();</div>
450 <p>Returns partial <strong>FingerprintsString</strong> for current data line. It corresponds to fingerprints string
451 specified present in a line.</p>
452 </dd>
453 <dt><strong><a name="getrequiredheaderdatakeys" class="item"><strong>GetRequiredHeaderDataKeys</strong></a></strong></dt>
454 <dd>
455 <div class="OptionsBox">
456 @Keys = $FingerprintsFPFileIO-&gt;GetRequiredHeaderDataKeys();
457 <br/> $NumOfKeys = $FingerprintsFPFileIO-&gt;GetRequiredHeaderDataKeys();</div>
458 <p>Returns an array of required data header <strong>Keys</strong> for a fingerprints file containing bit-vector or
459 vector strings data. In scalar context, it returns number of keys.</p>
460 </dd>
461 <dt><strong><a name="getrequiredheaderdatakeysandvalues" class="item"><strong>GetRequiredHeaderDataKeysAndValues</strong></a></strong></dt>
462 <dd>
463 <div class="OptionsBox">
464 %KeysAndValues = $FingerprintsFPFileIO-&gt;
465 GetRequiredHeaderDataKeysAndValues();</div>
466 <p>Returns a hash of required data header keys and values for a fingerprints file containing bit-vector or
467 vector strings data</p>
468 </dd>
469 <dt><strong><a name="isfingerprintsdatavalid" class="item"><strong>IsFingerprintsDataValid</strong></a></strong></dt>
470 <dd>
471 <div class="OptionsBox">
472 $Status = $FingerprintsFPFileIO-&gt;IsFingerprintsDataValid();</div>
473 <p>Returns 1 or 0 based on whether <strong>FingerprintsObject</strong> is valid.</p>
474 </dd>
475 <dt><strong><a name="isfingerprintsfpfile" class="item"><strong>IsFingerprintsFPFile</strong></a></strong></dt>
476 <dd>
477 <div class="OptionsBox">
478 $Status = $FingerprintsFPFileIO-&gt;IsFingerprintsFPFile($FileName);
479 <br/> $Status = FileIO::FingerprintsFPFileIO::IsFingerprintsFPFile($FileName);</div>
480 <p>Returns 1 or 0 based on whether <em>FileName</em> is a FP file.</p>
481 </dd>
482 <dt><strong><a name="isfingerprintsfiledatavalid" class="item"><strong>IsFingerprintsFileDataValid</strong></a></strong></dt>
483 <dd>
484 <div class="OptionsBox">
485 $Status = $FingerprintsFPFileIO-&gt;IsFingerprintsFileDataValid();</div>
486 <p>Returns 1 or 0 based on whether fingerprints file contains valid fingerprints data.</p>
487 </dd>
488 <dt><strong><a name="isheaderdatakeypresent" class="item"><strong>IsHeaderDataKeyPresent</strong></a></strong></dt>
489 <dd>
490 <div class="OptionsBox">
491 $Status = $FingerprintsFPFileIO-&gt;IsHeaderDataKeyPresent($Key);</div>
492 <p>Returns 1 or 0 based on whether data header <em>Key</em> is present in data header
493 section of a FP file.</p>
494 </dd>
495 <dt><strong><a name="next_or_read" class="item"><strong>Next or Read</strong></a></strong></dt>
496 <dd>
497 <div class="OptionsBox">
498 $FingerprintsFPFileIO = $FingerprintsFPFileIO-&gt;Next();
499 <br/> $FingerprintsFPFileIO = $FingerprintsFPFileIO-&gt;Read();</div>
500 <p>Reads next available fingerprints line in FP file, processes the data, generates appropriate fingerprints
501 object, and returns <strong>FingerprintsFPFileIO</strong>. The generated fingerprints object is available using
502 method <strong>GetFingerprints</strong>.</p>
503 </dd>
504 <dt><strong><a name="setbitstringformat" class="item"><strong>SetBitStringFormat</strong></a></strong></dt>
505 <dd>
506 <div class="OptionsBox">
507 $FingerprintsFPFileIO-&gt;SetBitStringFormat($Format);</div>
508 <p>Sets bit string <em>Format</em> for fingerprints bit-vector string data in a FP file and returns <strong>FingerprintsFPFileIO</strong>.
509 Possible values for <strong>BitStringFormat</strong>: <em>BinaryString or HexadecimalString</em>.</p>
510 </dd>
511 <dt><strong><a name="setbitsorder" class="item"><strong>SetBitsOrder</strong></a></strong></dt>
512 <dd>
513 <div class="OptionsBox">
514 $FingerprintsFPFileIO-&gt;SetBitsOrder($BitsOrder);</div>
515 <p>Sets <em>BitsOrder</em> for fingerprints bit-vector string data in a FP file and returns <strong>FingerprintsFPFileIO</strong>.
516 Possible values for <strong>BitsOrder</strong>: <em>Ascending or Descending</em>.</p>
517 </dd>
518 <dt><strong><a name="setcompoundid" class="item"><strong>SetCompoundID</strong></a></strong></dt>
519 <dd>
520 <div class="OptionsBox">
521 $FingerprintsFPFileIO-&gt;SetCompoundID($ID);</div>
522 <p>Sets compound ID for current data line and returns <strong>FingerprintsFPFileIO</strong>. Spaces are not allowed
523 in compound IDs.</p>
524 </dd>
525 <dt><strong><a name="setdetaillevel" class="item"><strong>SetDetailLevel</strong></a></strong></dt>
526 <dd>
527 <div class="OptionsBox">
528 $FingerprintsFPFileIO-&gt;SetDetailLevel($Level);</div>
529 <p>Sets details <em>Level</em> for generating diagnostics messages during FP file processing and returns
530 <strong>FingerprintsFPFileIO</strong>. Possible values: <em>Positive integers</em>.</p>
531 </dd>
532 <dt><strong><a name="setfingerprints" class="item"><strong>SetFingerprints</strong></a></strong></dt>
533 <dd>
534 <div class="OptionsBox">
535 $FingerprintsFPFileIO-&gt;SetFingerprints($FingerprintsObject);</div>
536 <p>Sets <em>FingerprintsObject</em> for current data line and returns <strong>FingerprintsFPFileIO</strong>.</p>
537 </dd>
538 <dt><strong><a name="setfingerprintsstring" class="item"><strong>SetFingerprintsString</strong></a></strong></dt>
539 <dd>
540 <div class="OptionsBox">
541 $FingerprintsFPFileIO-&gt;SetFingerprintsString($FingerprintsString);</div>
542 <p>Sets <em>FingerprintsString</em> for current data line and returns <strong>FingerprintsFPFileIO</strong>.</p>
543 </dd>
544 <dt><strong><a name="setfingerprintsstringmode" class="item"><strong>SetFingerprintsStringMode</strong></a></strong></dt>
545 <dd>
546 <div class="OptionsBox">
547 $FingerprintsFPFileIO-&gt;SetFingerprintsStringMode($Mode);</div>
548 <p>Sets <em>FingerprintsStringMode</em> for FP file and returns <strong>FingerprintsFPFileIO</strong>.
549 Possible values: <em>AutoDetect, FingerprintsBitVectorString, or FingerprintsVectorString</em></p>
550 </dd>
551 <dt><strong><a name="setpartialfingerprintsstring" class="item"><strong>SetPartialFingerprintsString</strong></a></strong></dt>
552 <dd>
553 <div class="OptionsBox">
554 $FingerprintsFPFileIO-&gt;SetPartialFingerprintsString($PartialString);</div>
555 <p>Sets <em>PartialFingerprintsString</em> for current data line and returns <strong>FingerprintsFPFileIO</strong>.</p>
556 </dd>
557 <dt><strong><a name="setvectorstringformat" class="item"><strong>SetVectorStringFormat</strong></a></strong></dt>
558 <dd>
559 <div class="OptionsBox">
560 $FingerprintsFPFileIO-&gt;SetVectorStringFormat($Format);</div>
561 <p>Sets <em>VectorStringFormat</em> for FP file and returns <strong>FingerprintsFPFileIO</strong>. Possible values:
562 <em>IDsAndValuesString, IDsAndValuesPairsString, ValuesAndIDsString, ValuesAndIDsPairsString</em>.</p>
563 </dd>
564 <dt><strong><a name="writefingerprints" class="item"><strong>WriteFingerprints</strong></a></strong></dt>
565 <dd>
566 <div class="OptionsBox">
567 $FingerprintsFPFileIO-&gt;WriteFingerprints($FingerprintsObject,
568 $CompoundID);</div>
569 <p>Writes fingerprints string generated from <em>FingerprintsObject</em> object and other data including
570 <em>CompoundID</em> to FP file and returns <strong>FingerprintsFPFileIO</strong>.</p>
571 </dd>
572 <dt><strong><a name="writefingerprintsstring" class="item"><strong>WriteFingerprintsString</strong></a></strong></dt>
573 <dd>
574 <div class="OptionsBox">
575 $FingerprintsFPFileIO-&gt;WriteFingerprints($FingerprintsString,
576 $CompoundID);</div>
577 <p>Writes <em>FingerprintsString</em> and other data including <em>CompoundID</em> to FP file and returns
578 <strong>FingerprintsFPFileIO</strong>.</p>
579 <p>Caveats:</p>
580 <div class="OptionsBox">
581 o FingerprintsStringMode, BitStringFormat, BitsOrder, VectorStringFormat
582 values are ignored during writing of fingerprints and it's written to
583 the file as it is.
584 <br/> o FingerprintsString is a regular fingerprints string as oppose to a
585 partial fingerprints string.</div>
586 </dd>
587 </dl>
588 <p>
589 </p>
590 <h2>AUTHOR</h2>
591 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
592 <p>
593 </p>
594 <h2>SEE ALSO</h2>
595 <p><a href="./FingerprintsSDFileIO.html">FingerprintsSDFileIO.pm</a>,&nbsp<a href="./FingerprintsTextFileIO.html">FingerprintsTextFileIO.pm</a>
596 </p>
597 <p>
598 </p>
599 <h2>COPYRIGHT</h2>
600 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
601 <p>This file is part of MayaChemTools.</p>
602 <p>MayaChemTools is free software; you can redistribute it and/or modify it under
603 the terms of the GNU Lesser General Public License as published by the Free
604 Software Foundation; either version 3 of the License, or (at your option)
605 any later version.</p>
606 <p>&nbsp</p><p>&nbsp</p><div class="DocNav">
607 <table width="100%" border=0 cellpadding=0 cellspacing=2>
608 <tr align="left" valign="top"><td width="33%" align="left"><a href="./FileIO.html" title="FileIO.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./FingerprintsSDFileIO.html" title="FingerprintsSDFileIO.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>FileIO::FingerprintsFPFileIO.pm</strong></td></tr>
609 </table>
610 </div>
611 <br />
612 <center>
613 <img src="../../images/h2o2.png">
614 </center>
615 </body>
616 </html>