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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> | |
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