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1 NAME
2 FingerprintsFileUtil
3
4 SYNOPSIS
5 use Fingerprints::FingerprintsFileUtil;
6
7 use Fingerprints::FingerprintsFileUtil qw(:all);
8
9 DESCRIPTION
10 FingerprintsFileUtil module provides the following functions:
11
12 GetFingerprintsFileType, NewFingerprintsFileIO,
13 ReadAndProcessFingerpritsData
14
15 FingerprintsFileUtil module provides function to handle fingerprints
16 data strings in FP, SD and CSV/TSV text files present in one of the
17 following two types: fingerprints bit-vectors and fingerprints vector
18 strings
19
20 Example of FP file format containing fingerprints bit-vector string
21 data:
22
23 #
24 # Package = MayaChemTools 7.4
25 # ReleaseDate = Oct 21, 2010
26 #
27 # TimeStamp = Mon Mar 7 15:14:01 2011
28 #
29 # FingerprintsStringType = FingerprintsBitVector
30 #
31 # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:...
32 # Size = 1024
33 # BitStringFormat = HexadecimalString
34 # BitsOrder = Ascending
35 #
36 Cmpd1 9c8460989ec8a49913991a6603130b0a19e8051c89184414953800cc21510...
37 Cmpd2 000000249400840040100042011001001980410c000000001010088001120...
38 ... ...
39 ... ..
40
41 Example of FP file format containing fingerprints vector string data:
42
43 #
44 # Package = MayaChemTools 7.4
45 # ReleaseDate = Oct 21, 2010
46 #
47 # TimeStamp = Mon Mar 7 15:14:01 2011
48 #
49 # FingerprintsStringType = FingerprintsVector
50 #
51 # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:...
52 # VectorStringFormat = IDsAndValuesString
53 # VectorValuesType = NumericalValues
54 #
55 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:
56 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...;
57 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
58 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 ...
59 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
60 O C CC=O CCCC CCCN CCCO CCNC CNC=N CNC=O CNCN CCCC=O CCCCC CCCCN CC...;
61 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
62 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 ...
63 ... ...
64 ... ...
65
66 Example of SD file format containing fingerprints vector string data:
67
68 ... ...
69 ... ...
70 $$$$
71 ... ...
72 ... ...
73 ... ...
74 41 44 0 0 0 0 0 0 0 0999 V2000
75 -3.3652 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76 ... ...
77 2 3 1 0 0 0 0
78 ... ...
79 M END
80 > <CmpdID>
81 Test
82
83 > <PathLengthFingerprints>
84 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLengt
85 h1:MaxLength8;1024;HexadecimalString;Ascending;9c8460989ec8a49913991a66
86 03130b0a19e8051c89184414953800cc2151082844a201042800130860308e8204d4028
87 00831048940e44281c00060449a5000ac80c894114e006321264401600846c050164462
88 08190410805000304a10205b0100e04c0038ba0fad0209c0ca8b1200012268b61c0026a
89 aa0660a11014a011d46
90
91 $$$$
92 ... ...
93 ... ...
94
95 Example of CSV text file format containing fingerprints bit-vector
96 string data:
97
98 "CompoundID","PathLengthFingerprints"
99 "Cmpd1","FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes
100 :MinLength1:MaxLength8;1024;HexadecimalString;Ascending;9c8460989ec8a4
101 9913991a6603130b0a19e8051c89184414953800cc2151082844a20104280013086030
102 8e8204d402800831048940e44281c00060449a5000ac80c894114e006321264401..."
103 ... ...
104 ... ...
105
106 The current release of MayaChemTools supports the following types of
107 fingerprint bit-vector and vector strings:
108
109 FingerprintsVector;AtomNeighborhoods:AtomicInvariantsAtomTypes:MinRadi
110 us0:MaxRadius2;41;AlphaNumericalValues;ValuesString;NR0-C.X1.BO1.H3-AT
111 C1:NR1-C.X3.BO3.H1-ATC1:NR2-C.X1.BO1.H3-ATC1:NR2-C.X3.BO4-ATC1 NR0-C.X
112 1.BO1.H3-ATC1:NR1-C.X3.BO3.H1-ATC1:NR2-C.X1.BO1.H3-ATC1:NR2-C.X3.BO4-A
113 TC1 NR0-C.X2.BO2.H2-ATC1:NR1-C.X2.BO2.H2-ATC1:NR1-C.X3.BO3.H1-ATC1:NR2
114 -C.X2.BO2.H2-ATC1:NR2-N.X3.BO3-ATC1:NR2-O.X1.BO1.H1-ATC1 NR0-C.X2.B...
115
116 FingerprintsVector;AtomTypesCount:AtomicInvariantsAtomTypes:ArbitraryS
117 ize;10;NumericalValues;IDsAndValuesString;C.X1.BO1.H3 C.X2.BO2.H2 C.X2
118 .BO3.H1 C.X3.BO3.H1 C.X3.BO4 F.X1.BO1 N.X2.BO2.H1 N.X3.BO3 O.X1.BO1.H1
119 O.X1.BO2;2 4 14 3 10 1 1 1 3 2
120
121 FingerprintsVector;AtomTypesCount:SLogPAtomTypes:ArbitrarySize;16;Nume
122 ricalValues;IDsAndValuesString;C1 C10 C11 C14 C18 C20 C21 C22 C5 CS F
123 N11 N4 O10 O2 O9;5 1 1 1 14 4 2 1 2 2 1 1 1 1 3 1
124
125 FingerprintsVector;AtomTypesCount:SLogPAtomTypes:FixedSize;67;OrderedN
126 umericalValues;IDsAndValuesString;C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C
127 12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 CS N1 N
128 2 N3 N4 N5 N6 N7 N8 N9 N10 N11 N12 N13 N14 NS O1 O2 O3 O4 O5 O6 O7 O8
129 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
130 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...
131
132 FingerprintsVector;EStateIndicies:ArbitrarySize;11;NumericalValues;IDs
133 AndValuesString;SaaCH SaasC SaasN SdO SdssC SsCH3 SsF SsOH SssCH2 SssN
134 H SsssCH;24.778 4.387 1.993 25.023 -1.435 3.975 14.006 29.759 -0.073 3
135 .024 -2.270
136
137 FingerprintsVector;EStateIndicies:FixedSize;87;OrderedNumericalValues;
138 ValuesString;0 0 0 0 0 0 0 3.975 0 -0.073 0 0 24.778 -2.270 0 0 -1.435
139 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
140 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
141 0 0 0 0 0 0 0 0 0 0 0 0 0 0
142
143 FingerprintsVector;ExtendedConnectivity:AtomicInvariantsAtomTypes:Radi
144 us2;60;AlphaNumericalValues;ValuesString;73555770 333564680 352413391
145 666191900 1001270906 1371674323 1481469939 1977749791 2006158649 21414
146 08799 49532520 64643108 79385615 96062769 273726379 564565671 85514103
147 5 906706094 988546669 1018231313 1032696425 1197507444 1331250018 1338
148 532734 1455473691 1607485225 1609687129 1631614296 1670251330 17303...
149
150 FingerprintsVector;ExtendedConnectivityCount:AtomicInvariantsAtomTypes
151 :Radius2;60;NumericalValues;IDsAndValuesString;73555770 333564680 3524
152 13391 666191900 1001270906 1371674323 1481469939 1977749791 2006158649
153 2141408799 49532520 64643108 79385615 96062769 273726379 564565671...;
154 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
155 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
156
157 FingerprintsBitVector;ExtendedConnectivityBits:AtomicInvariantsAtomTyp
158 es:Radius2;1024;BinaryString;Ascending;0000000000000000000000000000100
159 0000000001010000000110000011000000000000100000000000000000000000100001
160 1000000110000000000000000000000000010011000000000000000000000000010000
161 0000000000000000000000000010000000000000000001000000000000000000000000
162 0000000000010000100001000000000000101000000000000000100000000000000...
163
164 FingerprintsVector;ExtendedConnectivity:FunctionalClassAtomTypes:Radiu
165 s2;57;AlphaNumericalValues;ValuesString;24769214 508787397 850393286 8
166 62102353 981185303 1231636850 1649386610 1941540674 263599683 32920567
167 1 571109041 639579325 683993318 723853089 810600886 885767127 90326012
168 7 958841485 981022393 1126908698 1152248391 1317567065 1421489994 1455
169 632544 1557272891 1826413669 1983319256 2015750777 2029559552 20404...
170
171 FingerprintsVector;ExtendedConnectivity:EStateAtomTypes:Radius2;62;Alp
172 haNumericalValues;ValuesString;25189973 528584866 662581668 671034184
173 926543080 1347067490 1738510057 1759600920 2034425745 2097234755 21450
174 44754 96779665 180364292 341712110 345278822 386540408 387387308 50430
175 1706 617094135 771528807 957666640 997798220 1158349170 1291258082 134
176 1138533 1395329837 1420277211 1479584608 1486476397 1487556246 1566...
177
178 FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000
179 0000000000000000000000000000000001001000010010000000010010000000011100
180 0100101010111100011011000100110110000011011110100110111111111111011111
181 11111111111110111000
182
183 FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011
184 1110011111100101111111000111101100110000000000000011100010000000000000
185 0000000000000000000000000000000000000000000000101000000000000000000000
186 0000000000000000000000000000000000000000000000000000000000000000000000
187 0000000000000000000000000000000000000011000000000000000000000000000000
188 0000000000000000000000000000000000000000
189
190 FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri
191 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
192 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
193 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
194 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
195 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
196
197 FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri
198 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
199 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
200 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
201 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
202 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 ...
203
204 FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLeng
205 th1:MaxLength8;1024;BinaryString;Ascending;001000010011010101011000110
206 0100010101011000101001011100110001000010001001101000001001001001001000
207 0010110100000111001001000001001010100100100000000011000000101001011100
208 0010000001000101010100000100111100110111011011011000000010110111001101
209 0101100011000000010001000011000010100011101100001000001000100000000...
210
211 FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength
212 1:MaxLength8;432;NumericalValues;IDsAndValuesPairsString;C.X1.BO1.H3 2
213 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
214 2.BO2.H1 1 N.X3.BO3 1 O.X1.BO1.H1 3 O.X1.BO2 2 C.X1.BO1.H3C.X3.BO3.H1
215 2 C.X2.BO2.H2C.X2.BO2.H2 1 C.X2.BO2.H2C.X3.BO3.H1 4 C.X2.BO2.H2C.X3.BO
216 4 1 C.X2.BO2.H2N.X3.BO3 1 C.X2.BO3.H1:C.X2.BO3.H1 10 C.X2.BO3.H1:C....
217
218 FingerprintsVector;PathLengthCount:MMFF94AtomTypes:MinLength1:MaxLengt
219 h8;463;NumericalValues;IDsAndValuesPairsString;C5A 2 C5B 2 C=ON 1 CB 1
220 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
221 5 2 C5ACB 1 C5ACR 1 C5B:C5B 1 C5BC=ON 1 C5BCB 1 C=ON=O=CN 1 C=ONNC=O 1
222 CB:CB 18 CBF 1 CBNC=O 1 COO=O=CO 1 COOCR 1 COOOC=O 1 CRCR 7 CRN5 1 CR
223 OR 2 C5A:C5B:C5B 2 C5A:C5BC=ON 1 C5A:C5BCB 1 C5A:N5:C5A 1 C5A:N5CR ...
224
225 FingerprintsVector;TopologicalAtomPairs:AtomicInvariantsAtomTypes:MinD
226 istance1:MaxDistance10;223;NumericalValues;IDsAndValuesString;C.X1.BO1
227 .H3-D1-C.X3.BO3.H1 C.X2.BO2.H2-D1-C.X2.BO2.H2 C.X2.BO2.H2-D1-C.X3.BO3.
228 H1 C.X2.BO2.H2-D1-C.X3.BO4 C.X2.BO2.H2-D1-N.X3.BO3 C.X2.BO3.H1-D1-...;
229 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
230 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...
231
232 FingerprintsVector;TopologicalAtomPairs:FunctionalClassAtomTypes:MinDi
233 stance1:MaxDistance10;144;NumericalValues;IDsAndValuesString;Ar-D1-Ar
234 Ar-D1-Ar.HBA Ar-D1-HBD Ar-D1-Hal Ar-D1-None Ar.HBA-D1-None HBA-D1-NI H
235 BA-D1-None HBA.HBD-D1-NI HBA.HBD-D1-None HBD-D1-None NI-D1-None No...;
236 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
237 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 ...
238
239 FingerprintsVector;TopologicalAtomTorsions:AtomicInvariantsAtomTypes;3
240 3;NumericalValues;IDsAndValuesString;C.X1.BO1.H3-C.X3.BO3.H1-C.X3.BO4-
241 C.X3.BO4 C.X1.BO1.H3-C.X3.BO3.H1-C.X3.BO4-N.X3.BO3 C.X2.BO2.H2-C.X2.BO
242 2.H2-C.X3.BO3.H1-C.X2.BO2.H2 C.X2.BO2.H2-C.X2.BO2.H2-C.X3.BO3.H1-O...;
243 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
244
245 FingerprintsVector;TopologicalAtomTorsions:EStateAtomTypes;36;Numerica
246 lValues;IDsAndValuesString;aaCH-aaCH-aaCH-aaCH aaCH-aaCH-aaCH-aasC aaC
247 H-aaCH-aasC-aaCH aaCH-aaCH-aasC-aasC aaCH-aaCH-aasC-sF aaCH-aaCH-aasC-
248 ssNH aaCH-aasC-aasC-aasC aaCH-aasC-aasC-aasN aaCH-aasC-ssNH-dssC a...;
249 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
250
251 FingerprintsVector;TopologicalAtomTriplets:AtomicInvariantsAtomTypes:M
252 inDistance1:MaxDistance10;3096;NumericalValues;IDsAndValuesString;C.X1
253 .BO1.H3-D1-C.X1.BO1.H3-D1-C.X3.BO3.H1-D2 C.X1.BO1.H3-D1-C.X2.BO2.H2-D1
254 0-C.X3.BO4-D9 C.X1.BO1.H3-D1-C.X2.BO2.H2-D3-N.X3.BO3-D4 C.X1.BO1.H3-D1
255 -C.X2.BO2.H2-D4-C.X2.BO2.H2-D5 C.X1.BO1.H3-D1-C.X2.BO2.H2-D6-C.X3....;
256 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
257 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...
258
259 FingerprintsVector;TopologicalAtomTriplets:SYBYLAtomTypes:MinDistance1
260 :MaxDistance10;2332;NumericalValues;IDsAndValuesString;C.2-D1-C.2-D9-C
261 .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-
262 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
263 -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.
264 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...
265
266 FingerprintsVector;TopologicalPharmacophoreAtomPairs:ArbitrarySize:Min
267 Distance1:MaxDistance10;54;NumericalValues;IDsAndValuesString;H-D1-H H
268 -D1-NI HBA-D1-NI HBD-D1-NI H-D2-H H-D2-HBA H-D2-HBD HBA-D2-HBA HBA-D2-
269 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
270 BA H-D4-HBD HBA-D4-HBA HBA-D4-HBD HBD-D4-HBD H-D5-H H-D5-HBA H-D5-...;
271 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
272 3 4 1 37 10 8 1 35 10 9 3 3 1 28 7 7 4 18 16 12 5 1 2 1
273
274 FingerprintsVector;TopologicalPharmacophoreAtomPairs:FixedSize:MinDist
275 ance1:MaxDistance10;150;OrderedNumericalValues;ValuesString;18 0 0 1 0
276 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
277 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
278 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
279 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...
280
281 FingerprintsVector;TopologicalPharmacophoreAtomTriplets:ArbitrarySize:
282 MinDistance1:MaxDistance10;696;NumericalValues;IDsAndValuesString;Ar1-
283 Ar1-Ar1 Ar1-Ar1-H1 Ar1-Ar1-HBA1 Ar1-Ar1-HBD1 Ar1-H1-H1 Ar1-H1-HBA1 Ar1
284 -H1-HBD1 Ar1-HBA1-HBD1 H1-H1-H1 H1-H1-HBA1 H1-H1-HBD1 H1-HBA1-HBA1 H1-
285 HBA1-HBD1 H1-HBA1-NI1 H1-HBD1-NI1 HBA1-HBA1-NI1 HBA1-HBD1-NI1 Ar1-...;
286 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
287 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
288 119 123 24 15 185 202 41 25 22 17 3 5 85 95 18 11 23 17 3 1 1 6 4 ...
289
290 FingerprintsVector;TopologicalPharmacophoreAtomTriplets:FixedSize:MinD
291 istance1:MaxDistance10;2692;OrderedNumericalValues;ValuesString;46 106
292 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
293 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
294 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
295 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 ...
296
297 FUNCTIONS
298 GetFingerprintsFileType
299 $FileType = GetFingerprintsFileType($FileName);
300
301 Returns fingerprints FileType of *FileName* determined using
302 extension of file name. Possible FileType values: *FP, SD, Text*.
303 Supported file name extensions for various file types are: FP -
304 *fpf, fp*; SD - *sdf, sd*; Text - *csv, tsv*.
305
306 NewFingerprintsFileIO
307 $FingerprintsFileIO = NewFingerprintsFileIO(%IOParameters);
308
309 Using specified *IOParameters* property names and values hash,
310 NewFingerprintsFileIO method creates a new object using appropriate
311 fingerprints file IO class - FingerprintsFPFileIO,
312 FingerprintsSDFileIO, or FingerprintsTextFileIO - and returns a
313 reference to a newly created FingerprintsFileIO object.
314
315 The *IOParameters* hash must contain *Name* and *Mode* as key/value
316 pairs to create a new FingerprintsFileIO object.
317
318 Based on type of file - FP, SD or Text - NewFingerprintsFileIO use
319 new method from appropriate class - FingerprintsFPFileIO - along
320 with *IOParameters* to create FingerprintsFileIO object.
321
322 ReadAndProcessFingerpritsData
323 ($CompoundIDsRef, $FingerprintsObjectRef) =
324 ReadAndProcessFingerpritsData($FingerprintsFileIO);
325
326 Processes fingerprints bit-vector and vector string data in a file
327 using *FingerprintsFileIO* object and returns a references to arrays
328 of CompoundIDs and *FingerprintsObjects*.
329
330 The file open and close is automatically performed during
331 processing.
332
333 AUTHOR
334 Manish Sud <msud@san.rr.com>
335
336 SEE ALSO
337 FingerprintsFPFileIO.pm, FingerprintsSDFileIO.pm,
338 FingerprintsTextFileIO.pm
339
340 COPYRIGHT
341 Copyright (C) 2015 Manish Sud. All rights reserved.
342
343 This file is part of MayaChemTools.
344
345 MayaChemTools is free software; you can redistribute it and/or modify it
346 under the terms of the GNU Lesser General Public License as published by
347 the Free Software Foundation; either version 3 of the License, or (at
348 your option) any later version.
349