0
|
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> <a href="./index.html" title="Table of Contents">TOC</a> <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> | <a href="./../pdf/FingerprintsFPFileIO.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/FingerprintsFPFileIO.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/FingerprintsFPFileIO.pdf" title="PDF A4 Size">PDFA4</a> | <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' => 'Sample.fpf',
|
|
390 'Mode' => 'Read',
|
|
391 'FingerprintsStringMode' =>
|
|
392 'AutoDetect');</div>
|
|
393 <div class="OptionsBox">
|
|
394 $NewFingerprintsFPFileIO = new FileIO::FingerprintsFPFileIO(
|
|
395 'Name' => 'Sample.fpf',
|
|
396 'Mode' => 'Write',
|
|
397 'FingerprintsStringMode' =>
|
|
398 'FingerprintsBitVectorString',
|
|
399 'Overwrite' => 1,
|
|
400 'BitStringFormat' => 'HexadecimalString',
|
|
401 'BitsOrder' => 'Ascending');</div>
|
|
402 <div class="OptionsBox">
|
|
403 $NewFingerprintsFPFileIO = new FileIO::FingerprintsFPFileIO(
|
|
404 'Name' => 'Sample.fp',
|
|
405 'Mode' => 'Write',
|
|
406 'FingerprintsStringMode' =>
|
|
407 'FingerprintsVectorString',
|
|
408 'Overwrite' => 1,
|
|
409 'VectorStringFormat' => '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->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->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 = $FingerprintsFPFileIO->GetHeaderDataKeyValue($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->GetHeaderDataKeys();
|
|
435 <br/> $NumOfKeys = $FingerprintsFPFileIO->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->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->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->GetRequiredHeaderDataKeys();
|
|
457 <br/> $NumOfKeys = $FingerprintsFPFileIO->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->
|
|
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->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 = $FingerprintsFPFileIO->IsFingerprintsFPFile($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->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 = $FingerprintsFPFileIO->IsHeaderDataKeyPresent($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->Next();
|
|
499 <br/> $FingerprintsFPFileIO = $FingerprintsFPFileIO->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 $FingerprintsFPFileIO->SetBitStringFormat($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 $FingerprintsFPFileIO->SetBitsOrder($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 $FingerprintsFPFileIO->SetCompoundID($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 $FingerprintsFPFileIO->SetDetailLevel($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 $FingerprintsFPFileIO->SetFingerprints($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 $FingerprintsFPFileIO->SetFingerprintsString($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 $FingerprintsFPFileIO->SetFingerprintsStringMode($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 $FingerprintsFPFileIO->SetPartialFingerprintsString($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 $FingerprintsFPFileIO->SetVectorStringFormat($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 $FingerprintsFPFileIO->WriteFingerprints($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 $FingerprintsFPFileIO->WriteFingerprints($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>, <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> </p><p> </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> <a href="./index.html" title="Table of Contents">TOC</a> <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>
|