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comparison mayachemtools/docs/modules/man3/FingerprintsFPFileIO.3 @ 0:73ae111cf86f draft
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124 .\" ======================================================================== | |
125 .\" | |
126 .IX Title "FINGERPRINTSFPFILEIO 1" | |
127 .TH FINGERPRINTSFPFILEIO 1 "2015-03-29" "perl v5.14.2" "MayaChemTools" | |
128 .\" For nroff, turn off justification. Always turn off hyphenation; it makes | |
129 .\" way too many mistakes in technical documents. | |
130 .if n .ad l | |
131 .nh | |
132 .SH "NAME" | |
133 FingerprintsFPFileIO | |
134 .SH "SYNOPSIS" | |
135 .IX Header "SYNOPSIS" | |
136 use FileIO::FingerprintsFPFileIO; | |
137 .PP | |
138 use FileIO::FingerprintsFPFileIO qw(:all); | |
139 .SH "DESCRIPTION" | |
140 .IX Header "DESCRIPTION" | |
141 \&\fBFingerprintsFPFileIO\fR class provides the following methods: | |
142 .PP | |
143 new, GetFingerprints, GetFingerprintsString, GetHeaderDataKeyValue, | |
144 GetHeaderDataKeys, GetHeaderDataKeysAndValues, GetPartialFingerprintsString, | |
145 GetRequiredHeaderDataKeys, GetRequiredHeaderDataKeysAndValues, | |
146 IsFingerprintsDataValid, IsFingerprintsFPFile, IsFingerprintsFileDataValid, | |
147 IsHeaderDataKeyPresent, Next, Read, SetBitStringFormat, SetBitsOrder, | |
148 SetCompoundID, SetDetailLevel, SetFingerprints, SetFingerprintsString, | |
149 SetFingerprintsStringMode, SetPartialFingerprintsString, SetVectorStringFormat, | |
150 WriteFingerprints, WriteFingerprintsString | |
151 .PP | |
152 The following methods can also be used as functions: | |
153 .PP | |
154 IsFingerprintsFPFile | |
155 .PP | |
156 \&\fBFingerprintsFPFileIO\fR class is derived from \fIFileIO\fR class and uses its methods to support | |
157 generic file related functionality. | |
158 .PP | |
159 The MayaChemTools fingerprints file (\s-1FP\s0) format with \fB.fpf\fR or \fB.fp\fR file extensions supports | |
160 two types of fingerprints data: fingerprints bit-vectors and fingerprints vectors. | |
161 .PP | |
162 Example of \s-1FP\s0 file format containing fingerprints bit-vector string data: | |
163 .PP | |
164 .Vb 10 | |
165 \& # | |
166 \& # Package = MayaChemTools 7.4 | |
167 \& # ReleaseDate = Oct 21, 2010 | |
168 \& # | |
169 \& # TimeStamp = Mon Mar 7 15:14:01 2011 | |
170 \& # | |
171 \& # FingerprintsStringType = FingerprintsBitVector | |
172 \& # | |
173 \& # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:... | |
174 \& # Size = 1024 | |
175 \& # BitStringFormat = HexadecimalString | |
176 \& # BitsOrder = Ascending | |
177 \& # | |
178 \& Cmpd1 9c8460989ec8a49913991a6603130b0a19e8051c89184414953800cc21510... | |
179 \& Cmpd2 000000249400840040100042011001001980410c000000001010088001120... | |
180 \& ... ... | |
181 \& ... .. | |
182 .Ve | |
183 .PP | |
184 Example of \s-1FP\s0 file format containing fingerprints vector string data: | |
185 .PP | |
186 .Vb 10 | |
187 \& # | |
188 \& # Package = MayaChemTools 7.4 | |
189 \& # ReleaseDate = Oct 21, 2010 | |
190 \& # | |
191 \& # TimeStamp = Mon Mar 7 15:14:01 2011 | |
192 \& # | |
193 \& # FingerprintsStringType = FingerprintsVector | |
194 \& # | |
195 \& # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:... | |
196 \& # VectorStringFormat = IDsAndValuesString | |
197 \& # VectorValuesType = NumericalValues | |
198 \& # | |
199 \& 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: | |
200 \& 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...; | |
201 \& 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 | |
202 \& 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 ... | |
203 \& 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 | |
204 \& O C CC=O CCCC CCCN CCCO CCNC CNC=N CNC=O CNCN CCCC=O CCCCC CCCCN CC...; | |
205 \& 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 | |
206 \& 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 ... | |
207 \& ... ... | |
208 \& ... ... | |
209 .Ve | |
210 .PP | |
211 \&\fB\s-1FP\s0\fR file data format consists of two main sections: header section and fingerprints string | |
212 data section. The header section lines start with # and the first line not starting with # represents | |
213 the start of fingerprints string data section. The header section contains both the required and | |
214 optional information which is specified as key = value pairs. The required information | |
215 describes fingerprints bit-vector and vector strings and used to generate fingerprints objects; | |
216 the optional information is ignored during generation of fingerpints objects. | |
217 .PP | |
218 The key = value data specification in the header section and its processing follows these | |
219 rules: | |
220 .PP | |
221 .Vb 3 | |
222 \& o Leading and trailing spaces for key = value pairs are ignored | |
223 \& o Key and value strings may contain spaces | |
224 \& o Multiple key = value pairs on a single are delimited by semicolon | |
225 .Ve | |
226 .PP | |
227 The default optional header data section key = value pairs are: | |
228 .PP | |
229 .Vb 2 | |
230 \& # Package = MayaChemTools 7.4 | |
231 \& # ReleaseDate = Oct 21, 2010 | |
232 .Ve | |
233 .PP | |
234 The \fBFingerprintsStringType\fR key is required data header key for both fingerprints bit-vector | |
235 and vector strings. Possible key values: \fIFingerprintsBitVector or FingerprintsVector\fR. | |
236 For example: | |
237 .PP | |
238 .Vb 1 | |
239 \& # FingerprintsStringType = FingerprintsBitVector | |
240 .Ve | |
241 .PP | |
242 The required data header keys for fingerprints bit-vector string are: \fBDescription, Size, | |
243 BitStringFormat, and BitsOrder\fR. Possible values for \fBBitStringFormat\fR: \fIHexadecimalString | |
244 or BinaryString\fR. Possible values for \fBBitsOrder\fR: \fIAscending or Descending\fR. The \fBDescription\fR | |
245 key contains information about various parameters used to generate fingerprints bit-vector | |
246 string. The \fBSize\fR corresponds to number of fingerprints bits and is always less than or equal | |
247 to number of bits in bit-vetor string which might contain extra bits at the end to round off the | |
248 size to make it multiple of 8. For example: | |
249 .PP | |
250 .Vb 4 | |
251 \& # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:... | |
252 \& # Size = 1024 | |
253 \& # BitStringFormat = HexadecimalString | |
254 \& # BitsOrder = Ascending | |
255 .Ve | |
256 .PP | |
257 The required data header keys for fingerprints vector string are: \fBDescription, VectorStringFormat, | |
258 and VectorValuesType\fR. Possible values for \fBVectorStringFormat\fR: \fIDsAndValuesString, | |
259 IDsAndValuesPairsString, ValuesAndIDsString, ValuesAndIDsPairsString or ValuesString\fR. | |
260 Possible values for \fBVectorValuesType\fR: \fINumericalValues, OrderedNumericalValues or | |
261 AlphaNumericalValues\fR. The \fBDescription\fR keys contains information various parameters used | |
262 to generate fingerprints vector string. For example: | |
263 .PP | |
264 .Vb 3 | |
265 \& # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:... | |
266 \& # VectorStringFormat = IDsAndValuesString | |
267 \& # VectorValuesType = NumericalValues | |
268 .Ve | |
269 .PP | |
270 The fingerprints data section for fingerprints bit-vector string contains data in the following | |
271 format: | |
272 .PP | |
273 .Vb 3 | |
274 \& ... ... | |
275 \& CmpdID FingerprintsPartialBitVectorString | |
276 \& ... ... | |
277 .Ve | |
278 .PP | |
279 For example: | |
280 .PP | |
281 .Vb 3 | |
282 \& ... ... | |
283 \& Cmpd1 9c8460989ec8a49913991a6603130b0a19e8051c89184414953800cc21510... | |
284 \& ... ... | |
285 .Ve | |
286 .PP | |
287 The fingerprints data section for fingerprints vector string contains data in the following | |
288 format: | |
289 .PP | |
290 .Vb 3 | |
291 \& ... ... | |
292 \& CmpdID Size;FingerprintsPartialVectorString | |
293 \& ... ... | |
294 .Ve | |
295 .PP | |
296 For example: | |
297 .PP | |
298 .Vb 6 | |
299 \& ... ... | |
300 \& 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: | |
301 \& 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...; | |
302 \& 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 | |
303 \& 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 ... | |
304 \& ... ... | |
305 .Ve | |
306 .PP | |
307 Unlike fingerprints bit-vector string, \fISize\fR is specified for each partial fingerprints vector string: | |
308 It may change from molecule to molecule for same type of fingerprints. | |
309 .PP | |
310 Values IDs are optional for fingerprints vector string containing \fIOrderedNumericalValues or | |
311 AlphaNumericalValues\fR; however, they must be present for for \fINumericalValues\fR. Due to | |
312 various possible values for \fBVectorStringFormat\fR, the fingerprints data section for fingerprints | |
313 vector string supports following type of data formats: | |
314 .PP | |
315 .Vb 5 | |
316 \& CmpdID Size;ID1 ID2 ID3...;Value1 Value2 Value3... | |
317 \& CmpdID Size;ID1 Value1 ID2 Value2 ID3 Value3... ... | |
318 \& CmpdID Size;ValuesAndIDsString: Value1 Value2 Value3...;ID1 ID2 ID3... | |
319 \& CmpdID Size;ValuesAndIDsPairsString: Value1 ID1 Value2 ID2 Value3 ID3... ... | |
320 \& CmpdID Size;Value1 Value2 Value3 ... | |
321 .Ve | |
322 .PP | |
323 However, all the fingerprints vector string data present in \s-1FP\s0 file must correspond to only | |
324 one of the formats shown above; multiple data formats in the same file are not allowed. | |
325 .PP | |
326 The current release of MayaChemTools supports the following types of fingerprint | |
327 bit-vector and vector strings: | |
328 .PP | |
329 .Vb 6 | |
330 \& FingerprintsVector;AtomNeighborhoods:AtomicInvariantsAtomTypes:MinRadi | |
331 \& us0:MaxRadius2;41;AlphaNumericalValues;ValuesString;NR0\-C.X1.BO1.H3\-AT | |
332 \& C1:NR1\-C.X3.BO3.H1\-ATC1:NR2\-C.X1.BO1.H3\-ATC1:NR2\-C.X3.BO4\-ATC1 NR0\-C.X | |
333 \& 1.BO1.H3\-ATC1:NR1\-C.X3.BO3.H1\-ATC1:NR2\-C.X1.BO1.H3\-ATC1:NR2\-C.X3.BO4\-A | |
334 \& TC1 NR0\-C.X2.BO2.H2\-ATC1:NR1\-C.X2.BO2.H2\-ATC1:NR1\-C.X3.BO3.H1\-ATC1:NR2 | |
335 \& \-C.X2.BO2.H2\-ATC1:NR2\-N.X3.BO3\-ATC1:NR2\-O.X1.BO1.H1\-ATC1 NR0\-C.X2.B... | |
336 \& | |
337 \& FingerprintsVector;AtomTypesCount:AtomicInvariantsAtomTypes:ArbitraryS | |
338 \& ize;10;NumericalValues;IDsAndValuesString;C.X1.BO1.H3 C.X2.BO2.H2 C.X2 | |
339 \& .BO3.H1 C.X3.BO3.H1 C.X3.BO4 F.X1.BO1 N.X2.BO2.H1 N.X3.BO3 O.X1.BO1.H1 | |
340 \& O.X1.BO2;2 4 14 3 10 1 1 1 3 2 | |
341 \& | |
342 \& FingerprintsVector;AtomTypesCount:SLogPAtomTypes:ArbitrarySize;16;Nume | |
343 \& ricalValues;IDsAndValuesString;C1 C10 C11 C14 C18 C20 C21 C22 C5 CS F | |
344 \& N11 N4 O10 O2 O9;5 1 1 1 14 4 2 1 2 2 1 1 1 1 3 1 | |
345 \& | |
346 \& FingerprintsVector;AtomTypesCount:SLogPAtomTypes:FixedSize;67;OrderedN | |
347 \& umericalValues;IDsAndValuesString;C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C | |
348 \& 12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 CS N1 N | |
349 \& 2 N3 N4 N5 N6 N7 N8 N9 N10 N11 N12 N13 N14 NS O1 O2 O3 O4 O5 O6 O7 O8 | |
350 \& 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 | |
351 \& 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... | |
352 \& | |
353 \& FingerprintsVector;EStateIndicies:ArbitrarySize;11;NumericalValues;IDs | |
354 \& AndValuesString;SaaCH SaasC SaasN SdO SdssC SsCH3 SsF SsOH SssCH2 SssN | |
355 \& H SsssCH;24.778 4.387 1.993 25.023 \-1.435 3.975 14.006 29.759 \-0.073 3 | |
356 \& .024 \-2.270 | |
357 \& | |
358 \& FingerprintsVector;EStateIndicies:FixedSize;87;OrderedNumericalValues; | |
359 \& ValuesString;0 0 0 0 0 0 0 3.975 0 \-0.073 0 0 24.778 \-2.270 0 0 \-1.435 | |
360 \& 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 | |
361 \& 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 | |
362 \& 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | |
363 \& | |
364 \& FingerprintsVector;ExtendedConnectivity:AtomicInvariantsAtomTypes:Radi | |
365 \& us2;60;AlphaNumericalValues;ValuesString;73555770 333564680 352413391 | |
366 \& 666191900 1001270906 1371674323 1481469939 1977749791 2006158649 21414 | |
367 \& 08799 49532520 64643108 79385615 96062769 273726379 564565671 85514103 | |
368 \& 5 906706094 988546669 1018231313 1032696425 1197507444 1331250018 1338 | |
369 \& 532734 1455473691 1607485225 1609687129 1631614296 1670251330 17303... | |
370 \& | |
371 \& FingerprintsVector;ExtendedConnectivityCount:AtomicInvariantsAtomTypes | |
372 \& :Radius2;60;NumericalValues;IDsAndValuesString;73555770 333564680 3524 | |
373 \& 13391 666191900 1001270906 1371674323 1481469939 1977749791 2006158649 | |
374 \& 2141408799 49532520 64643108 79385615 96062769 273726379 564565671...; | |
375 \& 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 | |
376 \& 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 | |
377 \& | |
378 \& FingerprintsBitVector;ExtendedConnectivityBits:AtomicInvariantsAtomTyp | |
379 \& es:Radius2;1024;BinaryString;Ascending;0000000000000000000000000000100 | |
380 \& 0000000001010000000110000011000000000000100000000000000000000000100001 | |
381 \& 1000000110000000000000000000000000010011000000000000000000000000010000 | |
382 \& 0000000000000000000000000010000000000000000001000000000000000000000000 | |
383 \& 0000000000010000100001000000000000101000000000000000100000000000000... | |
384 \& | |
385 \& FingerprintsVector;ExtendedConnectivity:FunctionalClassAtomTypes:Radiu | |
386 \& s2;57;AlphaNumericalValues;ValuesString;24769214 508787397 850393286 8 | |
387 \& 62102353 981185303 1231636850 1649386610 1941540674 263599683 32920567 | |
388 \& 1 571109041 639579325 683993318 723853089 810600886 885767127 90326012 | |
389 \& 7 958841485 981022393 1126908698 1152248391 1317567065 1421489994 1455 | |
390 \& 632544 1557272891 1826413669 1983319256 2015750777 2029559552 20404... | |
391 \& | |
392 \& FingerprintsVector;ExtendedConnectivity:EStateAtomTypes:Radius2;62;Alp | |
393 \& haNumericalValues;ValuesString;25189973 528584866 662581668 671034184 | |
394 \& 926543080 1347067490 1738510057 1759600920 2034425745 2097234755 21450 | |
395 \& 44754 96779665 180364292 341712110 345278822 386540408 387387308 50430 | |
396 \& 1706 617094135 771528807 957666640 997798220 1158349170 1291258082 134 | |
397 \& 1138533 1395329837 1420277211 1479584608 1486476397 1487556246 1566... | |
398 \& | |
399 \& FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000 | |
400 \& 0000000000000000000000000000000001001000010010000000010010000000011100 | |
401 \& 0100101010111100011011000100110110000011011110100110111111111111011111 | |
402 \& 11111111111110111000 | |
403 \& | |
404 \& FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011 | |
405 \& 1110011111100101111111000111101100110000000000000011100010000000000000 | |
406 \& 0000000000000000000000000000000000000000000000101000000000000000000000 | |
407 \& 0000000000000000000000000000000000000000000000000000000000000000000000 | |
408 \& 0000000000000000000000000000000000000011000000000000000000000000000000 | |
409 \& 0000000000000000000000000000000000000000 | |
410 \& | |
411 \& FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri | |
412 \& 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 | |
413 \& 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 | |
414 \& 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 | |
415 \& 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 | |
416 \& 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 | |
417 \& | |
418 \& FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri | |
419 \& 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 | |
420 \& 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 | |
421 \& 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 | |
422 \& 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 | |
423 \& 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 ... | |
424 \& | |
425 \& FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLeng | |
426 \& th1:MaxLength8;1024;BinaryString;Ascending;001000010011010101011000110 | |
427 \& 0100010101011000101001011100110001000010001001101000001001001001001000 | |
428 \& 0010110100000111001001000001001010100100100000000011000000101001011100 | |
429 \& 0010000001000101010100000100111100110111011011011000000010110111001101 | |
430 \& 0101100011000000010001000011000010100011101100001000001000100000000... | |
431 \& | |
432 \& FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength | |
433 \& 1:MaxLength8;432;NumericalValues;IDsAndValuesPairsString;C.X1.BO1.H3 2 | |
434 \& 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 | |
435 \& 2.BO2.H1 1 N.X3.BO3 1 O.X1.BO1.H1 3 O.X1.BO2 2 C.X1.BO1.H3C.X3.BO3.H1 | |
436 \& 2 C.X2.BO2.H2C.X2.BO2.H2 1 C.X2.BO2.H2C.X3.BO3.H1 4 C.X2.BO2.H2C.X3.BO | |
437 \& 4 1 C.X2.BO2.H2N.X3.BO3 1 C.X2.BO3.H1:C.X2.BO3.H1 10 C.X2.BO3.H1:C.... | |
438 \& | |
439 \& FingerprintsVector;PathLengthCount:MMFF94AtomTypes:MinLength1:MaxLengt | |
440 \& h8;463;NumericalValues;IDsAndValuesPairsString;C5A 2 C5B 2 C=ON 1 CB 1 | |
441 \& 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 | |
442 \& 5 2 C5ACB 1 C5ACR 1 C5B:C5B 1 C5BC=ON 1 C5BCB 1 C=ON=O=CN 1 C=ONNC=O 1 | |
443 \& CB:CB 18 CBF 1 CBNC=O 1 COO=O=CO 1 COOCR 1 COOOC=O 1 CRCR 7 CRN5 1 CR | |
444 \& OR 2 C5A:C5B:C5B 2 C5A:C5BC=ON 1 C5A:C5BCB 1 C5A:N5:C5A 1 C5A:N5CR ... | |
445 \& | |
446 \& FingerprintsVector;TopologicalAtomPairs:AtomicInvariantsAtomTypes:MinD | |
447 \& istance1:MaxDistance10;223;NumericalValues;IDsAndValuesString;C.X1.BO1 | |
448 \& .H3\-D1\-C.X3.BO3.H1 C.X2.BO2.H2\-D1\-C.X2.BO2.H2 C.X2.BO2.H2\-D1\-C.X3.BO3. | |
449 \& H1 C.X2.BO2.H2\-D1\-C.X3.BO4 C.X2.BO2.H2\-D1\-N.X3.BO3 C.X2.BO3.H1\-D1\-...; | |
450 \& 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 | |
451 \& 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... | |
452 \& | |
453 \& FingerprintsVector;TopologicalAtomPairs:FunctionalClassAtomTypes:MinDi | |
454 \& stance1:MaxDistance10;144;NumericalValues;IDsAndValuesString;Ar\-D1\-Ar | |
455 \& Ar\-D1\-Ar.HBA Ar\-D1\-HBD Ar\-D1\-Hal Ar\-D1\-None Ar.HBA\-D1\-None HBA\-D1\-NI H | |
456 \& BA\-D1\-None HBA.HBD\-D1\-NI HBA.HBD\-D1\-None HBD\-D1\-None NI\-D1\-None No...; | |
457 \& 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 | |
458 \& 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 ... | |
459 \& | |
460 \& FingerprintsVector;TopologicalAtomTorsions:AtomicInvariantsAtomTypes;3 | |
461 \& 3;NumericalValues;IDsAndValuesString;C.X1.BO1.H3\-C.X3.BO3.H1\-C.X3.BO4\- | |
462 \& C.X3.BO4 C.X1.BO1.H3\-C.X3.BO3.H1\-C.X3.BO4\-N.X3.BO3 C.X2.BO2.H2\-C.X2.BO | |
463 \& 2.H2\-C.X3.BO3.H1\-C.X2.BO2.H2 C.X2.BO2.H2\-C.X2.BO2.H2\-C.X3.BO3.H1\-O...; | |
464 \& 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 | |
465 \& | |
466 \& FingerprintsVector;TopologicalAtomTorsions:EStateAtomTypes;36;Numerica | |
467 \& lValues;IDsAndValuesString;aaCH\-aaCH\-aaCH\-aaCH aaCH\-aaCH\-aaCH\-aasC aaC | |
468 \& H\-aaCH\-aasC\-aaCH aaCH\-aaCH\-aasC\-aasC aaCH\-aaCH\-aasC\-sF aaCH\-aaCH\-aasC\- | |
469 \& ssNH aaCH\-aasC\-aasC\-aasC aaCH\-aasC\-aasC\-aasN aaCH\-aasC\-ssNH\-dssC a...; | |
470 \& 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 | |
471 \& | |
472 \& FingerprintsVector;TopologicalAtomTriplets:AtomicInvariantsAtomTypes:M | |
473 \& inDistance1:MaxDistance10;3096;NumericalValues;IDsAndValuesString;C.X1 | |
474 \& .BO1.H3\-D1\-C.X1.BO1.H3\-D1\-C.X3.BO3.H1\-D2 C.X1.BO1.H3\-D1\-C.X2.BO2.H2\-D1 | |
475 \& 0\-C.X3.BO4\-D9 C.X1.BO1.H3\-D1\-C.X2.BO2.H2\-D3\-N.X3.BO3\-D4 C.X1.BO1.H3\-D1 | |
476 \& \-C.X2.BO2.H2\-D4\-C.X2.BO2.H2\-D5 C.X1.BO1.H3\-D1\-C.X2.BO2.H2\-D6\-C.X3....; | |
477 \& 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 | |
478 \& 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... | |
479 \& | |
480 \& FingerprintsVector;TopologicalAtomTriplets:SYBYLAtomTypes:MinDistance1 | |
481 \& :MaxDistance10;2332;NumericalValues;IDsAndValuesString;C.2\-D1\-C.2\-D9\-C | |
482 \& .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\- | |
483 \& 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 | |
484 \& \-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. | |
485 \& 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... | |
486 \& | |
487 \& FingerprintsVector;TopologicalPharmacophoreAtomPairs:ArbitrarySize:Min | |
488 \& Distance1:MaxDistance10;54;NumericalValues;IDsAndValuesString;H\-D1\-H H | |
489 \& \-D1\-NI HBA\-D1\-NI HBD\-D1\-NI H\-D2\-H H\-D2\-HBA H\-D2\-HBD HBA\-D2\-HBA HBA\-D2\- | |
490 \& 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 | |
491 \& BA H\-D4\-HBD HBA\-D4\-HBA HBA\-D4\-HBD HBD\-D4\-HBD H\-D5\-H H\-D5\-HBA H\-D5\-...; | |
492 \& 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 | |
493 \& 3 4 1 37 10 8 1 35 10 9 3 3 1 28 7 7 4 18 16 12 5 1 2 1 | |
494 \& | |
495 \& FingerprintsVector;TopologicalPharmacophoreAtomPairs:FixedSize:MinDist | |
496 \& ance1:MaxDistance10;150;OrderedNumericalValues;ValuesString;18 0 0 1 0 | |
497 \& 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 | |
498 \& 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 | |
499 \& 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 | |
500 \& 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... | |
501 \& | |
502 \& FingerprintsVector;TopologicalPharmacophoreAtomTriplets:ArbitrarySize: | |
503 \& MinDistance1:MaxDistance10;696;NumericalValues;IDsAndValuesString;Ar1\- | |
504 \& Ar1\-Ar1 Ar1\-Ar1\-H1 Ar1\-Ar1\-HBA1 Ar1\-Ar1\-HBD1 Ar1\-H1\-H1 Ar1\-H1\-HBA1 Ar1 | |
505 \& \-H1\-HBD1 Ar1\-HBA1\-HBD1 H1\-H1\-H1 H1\-H1\-HBA1 H1\-H1\-HBD1 H1\-HBA1\-HBA1 H1\- | |
506 \& HBA1\-HBD1 H1\-HBA1\-NI1 H1\-HBD1\-NI1 HBA1\-HBA1\-NI1 HBA1\-HBD1\-NI1 Ar1\-...; | |
507 \& 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 | |
508 \& 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 | |
509 \& 119 123 24 15 185 202 41 25 22 17 3 5 85 95 18 11 23 17 3 1 1 6 4 ... | |
510 \& | |
511 \& FingerprintsVector;TopologicalPharmacophoreAtomTriplets:FixedSize:MinD | |
512 \& istance1:MaxDistance10;2692;OrderedNumericalValues;ValuesString;46 106 | |
513 \& 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 | |
514 \& 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 | |
515 \& 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 | |
516 \& 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 ... | |
517 .Ve | |
518 .SS "\s-1METHODS\s0" | |
519 .IX Subsection "METHODS" | |
520 .IP "\fBnew\fR" 4 | |
521 .IX Item "new" | |
522 .Vb 1 | |
523 \& $NewFingerprintsFPFileIO = new FileIO::FingerprintsFPFileIO(%IOParameters); | |
524 .Ve | |
525 .Sp | |
526 Using specified \fIIOParameters\fR names and values hash, \fBnew\fR method creates a new | |
527 object and returns a reference to a newly created \fBFingerprintsFPFileIO\fR object. By default, | |
528 the following properties are initialized during \fIRead\fR mode: | |
529 .Sp | |
530 .Vb 6 | |
531 \& Name = \*(Aq\*(Aq; | |
532 \& Mode = \*(AqRead\*(Aq; | |
533 \& Status = 0; | |
534 \& FingerprintsStringMode = \*(AqAutoDetect\*(Aq; | |
535 \& ValidateData = 1; | |
536 \& DetailLevel = 1; | |
537 .Ve | |
538 .Sp | |
539 During \fIWrite\fR mode, the following properties get initialize by default: | |
540 .Sp | |
541 .Vb 1 | |
542 \& FingerprintsStringMode = undef; | |
543 \& | |
544 \& BitStringFormat = HexadecimalString; | |
545 \& BitsOrder = Ascending; | |
546 \& | |
547 \& VectorStringFormat = NumericalValuesString or ValuesString; | |
548 .Ve | |
549 .Sp | |
550 Examples: | |
551 .Sp | |
552 .Vb 5 | |
553 \& $NewFingerprintsFPFileIO = new FileIO::FingerprintsFPFileIO( | |
554 \& \*(AqName\*(Aq => \*(AqSample.fpf\*(Aq, | |
555 \& \*(AqMode\*(Aq => \*(AqRead\*(Aq, | |
556 \& \*(AqFingerprintsStringMode\*(Aq => | |
557 \& \*(AqAutoDetect\*(Aq); | |
558 \& | |
559 \& $NewFingerprintsFPFileIO = new FileIO::FingerprintsFPFileIO( | |
560 \& \*(AqName\*(Aq => \*(AqSample.fpf\*(Aq, | |
561 \& \*(AqMode\*(Aq => \*(AqWrite\*(Aq, | |
562 \& \*(AqFingerprintsStringMode\*(Aq => | |
563 \& \*(AqFingerprintsBitVectorString\*(Aq, | |
564 \& \*(AqOverwrite\*(Aq => 1, | |
565 \& \*(AqBitStringFormat\*(Aq => \*(AqHexadecimalString\*(Aq, | |
566 \& \*(AqBitsOrder\*(Aq => \*(AqAscending\*(Aq); | |
567 \& | |
568 \& $NewFingerprintsFPFileIO = new FileIO::FingerprintsFPFileIO( | |
569 \& \*(AqName\*(Aq => \*(AqSample.fp\*(Aq, | |
570 \& \*(AqMode\*(Aq => \*(AqWrite\*(Aq, | |
571 \& \*(AqFingerprintsStringMode\*(Aq => | |
572 \& \*(AqFingerprintsVectorString\*(Aq, | |
573 \& \*(AqOverwrite\*(Aq => 1, | |
574 \& \*(AqVectorStringFormat\*(Aq => \*(AqIDsAndValuesString\*(Aq); | |
575 .Ve | |
576 .IP "\fBGetFingerprints\fR" 4 | |
577 .IX Item "GetFingerprints" | |
578 .Vb 1 | |
579 \& $FingerprintsObject = $FingerprintsFPFileIO\->GetFingerprints(); | |
580 .Ve | |
581 .Sp | |
582 Returns \fBFingerprintsObject\fR generated for current data line using fingerprints bit-vector | |
583 or vector string data. The fingerprints object corresponds to any of the supported fingerprints | |
584 such as PathLengthFingerprints, ExtendedConnectivity, and so on. | |
585 .IP "\fBGetFingerprintsString\fR" 4 | |
586 .IX Item "GetFingerprintsString" | |
587 .Vb 1 | |
588 \& $FingerprintsString = $FingerprintsFPFileIO\->GetFingerprintsString(); | |
589 .Ve | |
590 .Sp | |
591 Returns \fBFingerprintsString\fR for current data line. | |
592 .IP "\fBGetHeaderDataKeyValue\fR" 4 | |
593 .IX Item "GetHeaderDataKeyValue" | |
594 .Vb 1 | |
595 \& $KeyValue = $FingerprintsFPFileIO\->GetHeaderDataKeyValue($Key); | |
596 .Ve | |
597 .Sp | |
598 Returns \fBKeyValue\fR of a data header \fIKey\fR. | |
599 .IP "\fBGetHeaderDataKeys\fR" 4 | |
600 .IX Item "GetHeaderDataKeys" | |
601 .Vb 2 | |
602 \& @Keys = $FingerprintsFPFileIO\->GetHeaderDataKeys(); | |
603 \& $NumOfKeys = $FingerprintsFPFileIO\->GetHeaderDataKeys(); | |
604 .Ve | |
605 .Sp | |
606 Returns an array of data header \fBKeys\fR retrieved from data header section of fingerprints | |
607 file. In scalar context, it returns number of keys. | |
608 .IP "\fBGetHeaderDataKeysAndValues\fR" 4 | |
609 .IX Item "GetHeaderDataKeysAndValues" | |
610 .Vb 1 | |
611 \& %KeysAndValues = $FingerprintsFPFileIO\->GetHeaderDataKeysAndValues(); | |
612 .Ve | |
613 .Sp | |
614 Returns a hash of data header keys and values retrieved from data header section of fingerprints | |
615 file. | |
616 .IP "\fBGetPartialFingerprintsString\fR" 4 | |
617 .IX Item "GetPartialFingerprintsString" | |
618 .Vb 1 | |
619 \& $FingerprintsString = $FingerprintsFPFileIO\->GetPartialFingerprintsString(); | |
620 .Ve | |
621 .Sp | |
622 Returns partial \fBFingerprintsString\fR for current data line. It corresponds to fingerprints string | |
623 specified present in a line. | |
624 .IP "\fBGetRequiredHeaderDataKeys\fR" 4 | |
625 .IX Item "GetRequiredHeaderDataKeys" | |
626 .Vb 2 | |
627 \& @Keys = $FingerprintsFPFileIO\->GetRequiredHeaderDataKeys(); | |
628 \& $NumOfKeys = $FingerprintsFPFileIO\->GetRequiredHeaderDataKeys(); | |
629 .Ve | |
630 .Sp | |
631 Returns an array of required data header \fBKeys\fR for a fingerprints file containing bit-vector or | |
632 vector strings data. In scalar context, it returns number of keys. | |
633 .IP "\fBGetRequiredHeaderDataKeysAndValues\fR" 4 | |
634 .IX Item "GetRequiredHeaderDataKeysAndValues" | |
635 .Vb 2 | |
636 \& %KeysAndValues = $FingerprintsFPFileIO\-> | |
637 \& GetRequiredHeaderDataKeysAndValues(); | |
638 .Ve | |
639 .Sp | |
640 Returns a hash of required data header keys and values for a fingerprints file containing bit-vector or | |
641 vector strings data | |
642 .IP "\fBIsFingerprintsDataValid\fR" 4 | |
643 .IX Item "IsFingerprintsDataValid" | |
644 .Vb 1 | |
645 \& $Status = $FingerprintsFPFileIO\->IsFingerprintsDataValid(); | |
646 .Ve | |
647 .Sp | |
648 Returns 1 or 0 based on whether \fBFingerprintsObject\fR is valid. | |
649 .IP "\fBIsFingerprintsFPFile\fR" 4 | |
650 .IX Item "IsFingerprintsFPFile" | |
651 .Vb 2 | |
652 \& $Status = $FingerprintsFPFileIO\->IsFingerprintsFPFile($FileName); | |
653 \& $Status = FileIO::FingerprintsFPFileIO::IsFingerprintsFPFile($FileName); | |
654 .Ve | |
655 .Sp | |
656 Returns 1 or 0 based on whether \fIFileName\fR is a \s-1FP\s0 file. | |
657 .IP "\fBIsFingerprintsFileDataValid\fR" 4 | |
658 .IX Item "IsFingerprintsFileDataValid" | |
659 .Vb 1 | |
660 \& $Status = $FingerprintsFPFileIO\->IsFingerprintsFileDataValid(); | |
661 .Ve | |
662 .Sp | |
663 Returns 1 or 0 based on whether fingerprints file contains valid fingerprints data. | |
664 .IP "\fBIsHeaderDataKeyPresent\fR" 4 | |
665 .IX Item "IsHeaderDataKeyPresent" | |
666 .Vb 1 | |
667 \& $Status = $FingerprintsFPFileIO\->IsHeaderDataKeyPresent($Key); | |
668 .Ve | |
669 .Sp | |
670 Returns 1 or 0 based on whether data header \fIKey\fR is present in data header | |
671 section of a \s-1FP\s0 file. | |
672 .IP "\fBNext or Read\fR" 4 | |
673 .IX Item "Next or Read" | |
674 .Vb 2 | |
675 \& $FingerprintsFPFileIO = $FingerprintsFPFileIO\->Next(); | |
676 \& $FingerprintsFPFileIO = $FingerprintsFPFileIO\->Read(); | |
677 .Ve | |
678 .Sp | |
679 Reads next available fingerprints line in \s-1FP\s0 file, processes the data, generates appropriate fingerprints | |
680 object, and returns \fBFingerprintsFPFileIO\fR. The generated fingerprints object is available using | |
681 method \fBGetFingerprints\fR. | |
682 .IP "\fBSetBitStringFormat\fR" 4 | |
683 .IX Item "SetBitStringFormat" | |
684 .Vb 1 | |
685 \& $FingerprintsFPFileIO\->SetBitStringFormat($Format); | |
686 .Ve | |
687 .Sp | |
688 Sets bit string \fIFormat\fR for fingerprints bit-vector string data in a \s-1FP\s0 file and returns \fBFingerprintsFPFileIO\fR. | |
689 Possible values for \fBBitStringFormat\fR: \fIBinaryString or HexadecimalString\fR. | |
690 .IP "\fBSetBitsOrder\fR" 4 | |
691 .IX Item "SetBitsOrder" | |
692 .Vb 1 | |
693 \& $FingerprintsFPFileIO\->SetBitsOrder($BitsOrder); | |
694 .Ve | |
695 .Sp | |
696 Sets \fIBitsOrder\fR for fingerprints bit-vector string data in a \s-1FP\s0 file and returns \fBFingerprintsFPFileIO\fR. | |
697 Possible values for \fBBitsOrder\fR: \fIAscending or Descending\fR. | |
698 .IP "\fBSetCompoundID\fR" 4 | |
699 .IX Item "SetCompoundID" | |
700 .Vb 1 | |
701 \& $FingerprintsFPFileIO\->SetCompoundID($ID); | |
702 .Ve | |
703 .Sp | |
704 Sets compound \s-1ID\s0 for current data line and returns \fBFingerprintsFPFileIO\fR. Spaces are not allowed | |
705 in compound IDs. | |
706 .IP "\fBSetDetailLevel\fR" 4 | |
707 .IX Item "SetDetailLevel" | |
708 .Vb 1 | |
709 \& $FingerprintsFPFileIO\->SetDetailLevel($Level); | |
710 .Ve | |
711 .Sp | |
712 Sets details \fILevel\fR for generating diagnostics messages during \s-1FP\s0 file processing and returns | |
713 \&\fBFingerprintsFPFileIO\fR. Possible values: \fIPositive integers\fR. | |
714 .IP "\fBSetFingerprints\fR" 4 | |
715 .IX Item "SetFingerprints" | |
716 .Vb 1 | |
717 \& $FingerprintsFPFileIO\->SetFingerprints($FingerprintsObject); | |
718 .Ve | |
719 .Sp | |
720 Sets \fIFingerprintsObject\fR for current data line and returns \fBFingerprintsFPFileIO\fR. | |
721 .IP "\fBSetFingerprintsString\fR" 4 | |
722 .IX Item "SetFingerprintsString" | |
723 .Vb 1 | |
724 \& $FingerprintsFPFileIO\->SetFingerprintsString($FingerprintsString); | |
725 .Ve | |
726 .Sp | |
727 Sets \fIFingerprintsString\fR for current data line and returns \fBFingerprintsFPFileIO\fR. | |
728 .IP "\fBSetFingerprintsStringMode\fR" 4 | |
729 .IX Item "SetFingerprintsStringMode" | |
730 .Vb 1 | |
731 \& $FingerprintsFPFileIO\->SetFingerprintsStringMode($Mode); | |
732 .Ve | |
733 .Sp | |
734 Sets \fIFingerprintsStringMode\fR for \s-1FP\s0 file and returns \fBFingerprintsFPFileIO\fR. | |
735 Possible values: \fIAutoDetect, FingerprintsBitVectorString, or FingerprintsVectorString\fR | |
736 .IP "\fBSetPartialFingerprintsString\fR" 4 | |
737 .IX Item "SetPartialFingerprintsString" | |
738 .Vb 1 | |
739 \& $FingerprintsFPFileIO\->SetPartialFingerprintsString($PartialString); | |
740 .Ve | |
741 .Sp | |
742 Sets \fIPartialFingerprintsString\fR for current data line and returns \fBFingerprintsFPFileIO\fR. | |
743 .IP "\fBSetVectorStringFormat\fR" 4 | |
744 .IX Item "SetVectorStringFormat" | |
745 .Vb 1 | |
746 \& $FingerprintsFPFileIO\->SetVectorStringFormat($Format); | |
747 .Ve | |
748 .Sp | |
749 Sets \fIVectorStringFormat\fR for \s-1FP\s0 file and returns \fBFingerprintsFPFileIO\fR. Possible values: | |
750 \&\fIIDsAndValuesString, IDsAndValuesPairsString, ValuesAndIDsString, ValuesAndIDsPairsString\fR. | |
751 .IP "\fBWriteFingerprints\fR" 4 | |
752 .IX Item "WriteFingerprints" | |
753 .Vb 2 | |
754 \& $FingerprintsFPFileIO\->WriteFingerprints($FingerprintsObject, | |
755 \& $CompoundID); | |
756 .Ve | |
757 .Sp | |
758 Writes fingerprints string generated from \fIFingerprintsObject\fR object and other data including | |
759 \&\fICompoundID\fR to \s-1FP\s0 file and returns \fBFingerprintsFPFileIO\fR. | |
760 .IP "\fBWriteFingerprintsString\fR" 4 | |
761 .IX Item "WriteFingerprintsString" | |
762 .Vb 2 | |
763 \& $FingerprintsFPFileIO\->WriteFingerprints($FingerprintsString, | |
764 \& $CompoundID); | |
765 .Ve | |
766 .Sp | |
767 Writes \fIFingerprintsString\fR and other data including \fICompoundID\fR to \s-1FP\s0 file and returns | |
768 \&\fBFingerprintsFPFileIO\fR. | |
769 .Sp | |
770 Caveats: | |
771 .Sp | |
772 .Vb 5 | |
773 \& o FingerprintsStringMode, BitStringFormat, BitsOrder, VectorStringFormat | |
774 \& values are ignored during writing of fingerprints and it\*(Aqs written to | |
775 \& the file as it is. | |
776 \& o FingerprintsString is a regular fingerprints string as oppose to a | |
777 \& partial fingerprints string. | |
778 .Ve | |
779 .SH "AUTHOR" | |
780 .IX Header "AUTHOR" | |
781 Manish Sud <msud@san.rr.com> | |
782 .SH "SEE ALSO" | |
783 .IX Header "SEE ALSO" | |
784 FingerprintsSDFileIO.pm, FingerprintsTextFileIO.pm | |
785 .SH "COPYRIGHT" | |
786 .IX Header "COPYRIGHT" | |
787 Copyright (C) 2015 Manish Sud. All rights reserved. | |
788 .PP | |
789 This file is part of MayaChemTools. | |
790 .PP | |
791 MayaChemTools is free software; you can redistribute it and/or modify it under | |
792 the terms of the \s-1GNU\s0 Lesser General Public License as published by the Free | |
793 Software Foundation; either version 3 of the License, or (at your option) | |
794 any later version. |