Mercurial > repos > deepakjadmin > mayatool3_test3
comparison mayachemtools/docs/modules/man3/FingerprintsStringUtil.3 @ 0:73ae111cf86f draft
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author | deepakjadmin |
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date | Wed, 20 Jan 2016 11:55:01 -0500 |
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124 .\" ======================================================================== | |
125 .\" | |
126 .IX Title "FINGERPRINTSSTRINGUTIL 1" | |
127 .TH FINGERPRINTSSTRINGUTIL 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 FingerprintsStringUtil | |
134 .SH "SYNOPSIS" | |
135 .IX Header "SYNOPSIS" | |
136 use Fingerprints::FingerprintsStringUtil; | |
137 .PP | |
138 use Fingerprints::FingerprintsStringUtil qw(:all); | |
139 .SH "DESCRIPTION" | |
140 .IX Header "DESCRIPTION" | |
141 \&\fBFingerprintsStringUtil\fR module provides the following functions: | |
142 .PP | |
143 AreFingerprintsStringValuesValid, GenerateFingerprintsBitVectorString, | |
144 GenerateFingerprintsString, GenerateFingerprintsVectorString, | |
145 GetDefaultBitStringFormat, GetDefaultBitsOrder, GetDefaultVectorStringFormat, | |
146 GetFingeprintsStringDelimiter, GetFingerprintsStringTypeAndDescription, | |
147 GetFingerprintsStringValues, ParseFingerprintsBitVectorString, | |
148 ParseFingerprintsString, ParseFingerprintsVectorString | |
149 .PP | |
150 The current release of MayaChemTools supports the following types of fingerprint | |
151 bit-vector and vector strings: | |
152 .PP | |
153 .Vb 6 | |
154 \& FingerprintsVector;AtomNeighborhoods:AtomicInvariantsAtomTypes:MinRadi | |
155 \& us0:MaxRadius2;41;AlphaNumericalValues;ValuesString;NR0\-C.X1.BO1.H3\-AT | |
156 \& C1:NR1\-C.X3.BO3.H1\-ATC1:NR2\-C.X1.BO1.H3\-ATC1:NR2\-C.X3.BO4\-ATC1 NR0\-C.X | |
157 \& 1.BO1.H3\-ATC1:NR1\-C.X3.BO3.H1\-ATC1:NR2\-C.X1.BO1.H3\-ATC1:NR2\-C.X3.BO4\-A | |
158 \& TC1 NR0\-C.X2.BO2.H2\-ATC1:NR1\-C.X2.BO2.H2\-ATC1:NR1\-C.X3.BO3.H1\-ATC1:NR2 | |
159 \& \-C.X2.BO2.H2\-ATC1:NR2\-N.X3.BO3\-ATC1:NR2\-O.X1.BO1.H1\-ATC1 NR0\-C.X2.B... | |
160 \& | |
161 \& FingerprintsVector;AtomTypesCount:AtomicInvariantsAtomTypes:ArbitraryS | |
162 \& ize;10;NumericalValues;IDsAndValuesString;C.X1.BO1.H3 C.X2.BO2.H2 C.X2 | |
163 \& .BO3.H1 C.X3.BO3.H1 C.X3.BO4 F.X1.BO1 N.X2.BO2.H1 N.X3.BO3 O.X1.BO1.H1 | |
164 \& O.X1.BO2;2 4 14 3 10 1 1 1 3 2 | |
165 \& | |
166 \& FingerprintsVector;AtomTypesCount:SLogPAtomTypes:ArbitrarySize;16;Nume | |
167 \& ricalValues;IDsAndValuesString;C1 C10 C11 C14 C18 C20 C21 C22 C5 CS F | |
168 \& N11 N4 O10 O2 O9;5 1 1 1 14 4 2 1 2 2 1 1 1 1 3 1 | |
169 \& | |
170 \& FingerprintsVector;AtomTypesCount:SLogPAtomTypes:FixedSize;67;OrderedN | |
171 \& umericalValues;IDsAndValuesString;C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C | |
172 \& 12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 CS N1 N | |
173 \& 2 N3 N4 N5 N6 N7 N8 N9 N10 N11 N12 N13 N14 NS O1 O2 O3 O4 O5 O6 O7 O8 | |
174 \& 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 | |
175 \& 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... | |
176 \& | |
177 \& FingerprintsVector;EStateIndicies:ArbitrarySize;11;NumericalValues;IDs | |
178 \& AndValuesString;SaaCH SaasC SaasN SdO SdssC SsCH3 SsF SsOH SssCH2 SssN | |
179 \& H SsssCH;24.778 4.387 1.993 25.023 \-1.435 3.975 14.006 29.759 \-0.073 3 | |
180 \& .024 \-2.270 | |
181 \& | |
182 \& FingerprintsVector;EStateIndicies:FixedSize;87;OrderedNumericalValues; | |
183 \& ValuesString;0 0 0 0 0 0 0 3.975 0 \-0.073 0 0 24.778 \-2.270 0 0 \-1.435 | |
184 \& 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 | |
185 \& 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 | |
186 \& 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | |
187 \& | |
188 \& FingerprintsVector;ExtendedConnectivity:AtomicInvariantsAtomTypes:Radi | |
189 \& us2;60;AlphaNumericalValues;ValuesString;73555770 333564680 352413391 | |
190 \& 666191900 1001270906 1371674323 1481469939 1977749791 2006158649 21414 | |
191 \& 08799 49532520 64643108 79385615 96062769 273726379 564565671 85514103 | |
192 \& 5 906706094 988546669 1018231313 1032696425 1197507444 1331250018 1338 | |
193 \& 532734 1455473691 1607485225 1609687129 1631614296 1670251330 17303... | |
194 \& | |
195 \& FingerprintsVector;ExtendedConnectivityCount:AtomicInvariantsAtomTypes | |
196 \& :Radius2;60;NumericalValues;IDsAndValuesString;73555770 333564680 3524 | |
197 \& 13391 666191900 1001270906 1371674323 1481469939 1977749791 2006158649 | |
198 \& 2141408799 49532520 64643108 79385615 96062769 273726379 564565671...; | |
199 \& 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 | |
200 \& 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 | |
201 \& | |
202 \& FingerprintsBitVector;ExtendedConnectivityBits:AtomicInvariantsAtomTyp | |
203 \& es:Radius2;1024;BinaryString;Ascending;0000000000000000000000000000100 | |
204 \& 0000000001010000000110000011000000000000100000000000000000000000100001 | |
205 \& 1000000110000000000000000000000000010011000000000000000000000000010000 | |
206 \& 0000000000000000000000000010000000000000000001000000000000000000000000 | |
207 \& 0000000000010000100001000000000000101000000000000000100000000000000... | |
208 \& | |
209 \& FingerprintsVector;ExtendedConnectivity:FunctionalClassAtomTypes:Radiu | |
210 \& s2;57;AlphaNumericalValues;ValuesString;24769214 508787397 850393286 8 | |
211 \& 62102353 981185303 1231636850 1649386610 1941540674 263599683 32920567 | |
212 \& 1 571109041 639579325 683993318 723853089 810600886 885767127 90326012 | |
213 \& 7 958841485 981022393 1126908698 1152248391 1317567065 1421489994 1455 | |
214 \& 632544 1557272891 1826413669 1983319256 2015750777 2029559552 20404... | |
215 \& | |
216 \& FingerprintsVector;ExtendedConnectivity:EStateAtomTypes:Radius2;62;Alp | |
217 \& haNumericalValues;ValuesString;25189973 528584866 662581668 671034184 | |
218 \& 926543080 1347067490 1738510057 1759600920 2034425745 2097234755 21450 | |
219 \& 44754 96779665 180364292 341712110 345278822 386540408 387387308 50430 | |
220 \& 1706 617094135 771528807 957666640 997798220 1158349170 1291258082 134 | |
221 \& 1138533 1395329837 1420277211 1479584608 1486476397 1487556246 1566... | |
222 \& | |
223 \& FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000 | |
224 \& 0000000000000000000000000000000001001000010010000000010010000000011100 | |
225 \& 0100101010111100011011000100110110000011011110100110111111111111011111 | |
226 \& 11111111111110111000 | |
227 \& | |
228 \& FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011 | |
229 \& 1110011111100101111111000111101100110000000000000011100010000000000000 | |
230 \& 0000000000000000000000000000000000000000000000101000000000000000000000 | |
231 \& 0000000000000000000000000000000000000000000000000000000000000000000000 | |
232 \& 0000000000000000000000000000000000000011000000000000000000000000000000 | |
233 \& 0000000000000000000000000000000000000000 | |
234 \& | |
235 \& FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri | |
236 \& 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 | |
237 \& 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 | |
238 \& 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 | |
239 \& 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 | |
240 \& 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 | |
241 \& | |
242 \& FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri | |
243 \& 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 | |
244 \& 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 | |
245 \& 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 | |
246 \& 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 | |
247 \& 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 ... | |
248 \& | |
249 \& FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLeng | |
250 \& th1:MaxLength8;1024;BinaryString;Ascending;001000010011010101011000110 | |
251 \& 0100010101011000101001011100110001000010001001101000001001001001001000 | |
252 \& 0010110100000111001001000001001010100100100000000011000000101001011100 | |
253 \& 0010000001000101010100000100111100110111011011011000000010110111001101 | |
254 \& 0101100011000000010001000011000010100011101100001000001000100000000... | |
255 \& | |
256 \& FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength | |
257 \& 1:MaxLength8;432;NumericalValues;IDsAndValuesPairsString;C.X1.BO1.H3 2 | |
258 \& 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 | |
259 \& 2.BO2.H1 1 N.X3.BO3 1 O.X1.BO1.H1 3 O.X1.BO2 2 C.X1.BO1.H3C.X3.BO3.H1 | |
260 \& 2 C.X2.BO2.H2C.X2.BO2.H2 1 C.X2.BO2.H2C.X3.BO3.H1 4 C.X2.BO2.H2C.X3.BO | |
261 \& 4 1 C.X2.BO2.H2N.X3.BO3 1 C.X2.BO3.H1:C.X2.BO3.H1 10 C.X2.BO3.H1:C.... | |
262 \& | |
263 \& FingerprintsVector;PathLengthCount:MMFF94AtomTypes:MinLength1:MaxLengt | |
264 \& h8;463;NumericalValues;IDsAndValuesPairsString;C5A 2 C5B 2 C=ON 1 CB 1 | |
265 \& 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 | |
266 \& 5 2 C5ACB 1 C5ACR 1 C5B:C5B 1 C5BC=ON 1 C5BCB 1 C=ON=O=CN 1 C=ONNC=O 1 | |
267 \& CB:CB 18 CBF 1 CBNC=O 1 COO=O=CO 1 COOCR 1 COOOC=O 1 CRCR 7 CRN5 1 CR | |
268 \& OR 2 C5A:C5B:C5B 2 C5A:C5BC=ON 1 C5A:C5BCB 1 C5A:N5:C5A 1 C5A:N5CR ... | |
269 \& | |
270 \& FingerprintsVector;TopologicalAtomPairs:AtomicInvariantsAtomTypes:MinD | |
271 \& istance1:MaxDistance10;223;NumericalValues;IDsAndValuesString;C.X1.BO1 | |
272 \& .H3\-D1\-C.X3.BO3.H1 C.X2.BO2.H2\-D1\-C.X2.BO2.H2 C.X2.BO2.H2\-D1\-C.X3.BO3. | |
273 \& H1 C.X2.BO2.H2\-D1\-C.X3.BO4 C.X2.BO2.H2\-D1\-N.X3.BO3 C.X2.BO3.H1\-D1\-...; | |
274 \& 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 | |
275 \& 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... | |
276 \& | |
277 \& FingerprintsVector;TopologicalAtomPairs:FunctionalClassAtomTypes:MinDi | |
278 \& stance1:MaxDistance10;144;NumericalValues;IDsAndValuesString;Ar\-D1\-Ar | |
279 \& Ar\-D1\-Ar.HBA Ar\-D1\-HBD Ar\-D1\-Hal Ar\-D1\-None Ar.HBA\-D1\-None HBA\-D1\-NI H | |
280 \& BA\-D1\-None HBA.HBD\-D1\-NI HBA.HBD\-D1\-None HBD\-D1\-None NI\-D1\-None No...; | |
281 \& 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 | |
282 \& 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 ... | |
283 \& | |
284 \& FingerprintsVector;TopologicalAtomTorsions:AtomicInvariantsAtomTypes;3 | |
285 \& 3;NumericalValues;IDsAndValuesString;C.X1.BO1.H3\-C.X3.BO3.H1\-C.X3.BO4\- | |
286 \& C.X3.BO4 C.X1.BO1.H3\-C.X3.BO3.H1\-C.X3.BO4\-N.X3.BO3 C.X2.BO2.H2\-C.X2.BO | |
287 \& 2.H2\-C.X3.BO3.H1\-C.X2.BO2.H2 C.X2.BO2.H2\-C.X2.BO2.H2\-C.X3.BO3.H1\-O...; | |
288 \& 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 | |
289 \& | |
290 \& FingerprintsVector;TopologicalAtomTorsions:EStateAtomTypes;36;Numerica | |
291 \& lValues;IDsAndValuesString;aaCH\-aaCH\-aaCH\-aaCH aaCH\-aaCH\-aaCH\-aasC aaC | |
292 \& H\-aaCH\-aasC\-aaCH aaCH\-aaCH\-aasC\-aasC aaCH\-aaCH\-aasC\-sF aaCH\-aaCH\-aasC\- | |
293 \& ssNH aaCH\-aasC\-aasC\-aasC aaCH\-aasC\-aasC\-aasN aaCH\-aasC\-ssNH\-dssC a...; | |
294 \& 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 | |
295 \& | |
296 \& FingerprintsVector;TopologicalAtomTriplets:AtomicInvariantsAtomTypes:M | |
297 \& inDistance1:MaxDistance10;3096;NumericalValues;IDsAndValuesString;C.X1 | |
298 \& .BO1.H3\-D1\-C.X1.BO1.H3\-D1\-C.X3.BO3.H1\-D2 C.X1.BO1.H3\-D1\-C.X2.BO2.H2\-D1 | |
299 \& 0\-C.X3.BO4\-D9 C.X1.BO1.H3\-D1\-C.X2.BO2.H2\-D3\-N.X3.BO3\-D4 C.X1.BO1.H3\-D1 | |
300 \& \-C.X2.BO2.H2\-D4\-C.X2.BO2.H2\-D5 C.X1.BO1.H3\-D1\-C.X2.BO2.H2\-D6\-C.X3....; | |
301 \& 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 | |
302 \& 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... | |
303 \& | |
304 \& FingerprintsVector;TopologicalAtomTriplets:SYBYLAtomTypes:MinDistance1 | |
305 \& :MaxDistance10;2332;NumericalValues;IDsAndValuesString;C.2\-D1\-C.2\-D9\-C | |
306 \& .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\- | |
307 \& 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 | |
308 \& \-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. | |
309 \& 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... | |
310 \& | |
311 \& FingerprintsVector;TopologicalPharmacophoreAtomPairs:ArbitrarySize:Min | |
312 \& Distance1:MaxDistance10;54;NumericalValues;IDsAndValuesString;H\-D1\-H H | |
313 \& \-D1\-NI HBA\-D1\-NI HBD\-D1\-NI H\-D2\-H H\-D2\-HBA H\-D2\-HBD HBA\-D2\-HBA HBA\-D2\- | |
314 \& 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 | |
315 \& BA H\-D4\-HBD HBA\-D4\-HBA HBA\-D4\-HBD HBD\-D4\-HBD H\-D5\-H H\-D5\-HBA H\-D5\-...; | |
316 \& 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 | |
317 \& 3 4 1 37 10 8 1 35 10 9 3 3 1 28 7 7 4 18 16 12 5 1 2 1 | |
318 \& | |
319 \& FingerprintsVector;TopologicalPharmacophoreAtomPairs:FixedSize:MinDist | |
320 \& ance1:MaxDistance10;150;OrderedNumericalValues;ValuesString;18 0 0 1 0 | |
321 \& 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 | |
322 \& 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 | |
323 \& 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 | |
324 \& 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... | |
325 \& | |
326 \& FingerprintsVector;TopologicalPharmacophoreAtomTriplets:ArbitrarySize: | |
327 \& MinDistance1:MaxDistance10;696;NumericalValues;IDsAndValuesString;Ar1\- | |
328 \& Ar1\-Ar1 Ar1\-Ar1\-H1 Ar1\-Ar1\-HBA1 Ar1\-Ar1\-HBD1 Ar1\-H1\-H1 Ar1\-H1\-HBA1 Ar1 | |
329 \& \-H1\-HBD1 Ar1\-HBA1\-HBD1 H1\-H1\-H1 H1\-H1\-HBA1 H1\-H1\-HBD1 H1\-HBA1\-HBA1 H1\- | |
330 \& HBA1\-HBD1 H1\-HBA1\-NI1 H1\-HBD1\-NI1 HBA1\-HBA1\-NI1 HBA1\-HBD1\-NI1 Ar1\-...; | |
331 \& 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 | |
332 \& 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 | |
333 \& 119 123 24 15 185 202 41 25 22 17 3 5 85 95 18 11 23 17 3 1 1 6 4 ... | |
334 \& | |
335 \& FingerprintsVector;TopologicalPharmacophoreAtomTriplets:FixedSize:MinD | |
336 \& istance1:MaxDistance10;2692;OrderedNumericalValues;ValuesString;46 106 | |
337 \& 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 | |
338 \& 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 | |
339 \& 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 | |
340 \& 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 ... | |
341 .Ve | |
342 .SH "FUNCTIONS" | |
343 .IX Header "FUNCTIONS" | |
344 .IP "\fBAreFingerprintsStringValuesValid\fR" 4 | |
345 .IX Item "AreFingerprintsStringValuesValid" | |
346 .Vb 1 | |
347 \& $Status = AreFingerprintsStringValuesValid($FPString); | |
348 .Ve | |
349 .Sp | |
350 Returns 0 or 1 based on whether \fIFingerprintsString\fR contains valid values. | |
351 .IP "\fBGetDefaultBitStringFormat\fR" 4 | |
352 .IX Item "GetDefaultBitStringFormat" | |
353 .Vb 1 | |
354 \& $BitStringFormat = GetDefaultBitStringFormat(); | |
355 .Ve | |
356 .Sp | |
357 Returns default \fBBitStringFormat\fR for fingerprints bit-vector strings. | |
358 .IP "\fBGetDefaultBitsOrder\fR" 4 | |
359 .IX Item "GetDefaultBitsOrder" | |
360 .Vb 1 | |
361 \& $BitsOrder = GetDefaultBitsOrder(); | |
362 .Ve | |
363 .Sp | |
364 Returns default \fBBitsOrder\fR for fingerprints bit-vector fingerprints. | |
365 .IP "\fBGetDefaultVectorStringFormat\fR" 4 | |
366 .IX Item "GetDefaultVectorStringFormat" | |
367 .Vb 1 | |
368 \& $StringFormat = GetDefaultVectorStringFormat(); | |
369 .Ve | |
370 .Sp | |
371 Returns default \fBVectorStringFormat\fR for fingerprints vector strings. | |
372 .IP "\fBGetFingeprintsStringDelimiter\fR" 4 | |
373 .IX Item "GetFingeprintsStringDelimiter" | |
374 .Vb 1 | |
375 \& $Delimiter = GetFingeprintsStringDelimiter(); | |
376 .Ve | |
377 .Sp | |
378 Returns string \fBDelimiter\fR used to generate fingerprints bit-vector and vector strings. | |
379 .IP "\fBGenerateFingerprintsBitVectorString\fR" 4 | |
380 .IX Item "GenerateFingerprintsBitVectorString" | |
381 .Vb 2 | |
382 \& $FPString = GenerateFingerprintsBitVectorString($FPBitVectorObject, | |
383 \& [$BitStringFormat, $BitsOrder]); | |
384 .Ve | |
385 .Sp | |
386 Returns a \fBFingerprintsString\fR generated using \fIFingerprintsBitVectorObject\fR and | |
387 optionally specified \fIBitStringFormat\fR and \fIBitsOrder\fR values. | |
388 .Sp | |
389 Possible \fIBitStringFormat\fR values: \fIBinaryString, Binary, Bin, HexadecimalString, | |
390 Hexadecimal, or Hex\fR. Default \fIBitStringFormat\fR value: \fIBinaryString\fR. | |
391 .Sp | |
392 Possible \fIBitsOrder\fR values: \fIAscending or Descending\fR. Default \fIBitsOrder\fR value: | |
393 \&\fIAscending\fR. | |
394 .IP "\fBGenerateFingerprintsVectorString\fR" 4 | |
395 .IX Item "GenerateFingerprintsVectorString" | |
396 .Vb 2 | |
397 \& $FPString = GenerateFingerprintsVectorString($FPVectorObject, | |
398 \& [$VectorStringFormat]); | |
399 .Ve | |
400 .Sp | |
401 Returns a \fBFingerprintsString\fR generated using \fIFingerprintsVectorObject\fR and optionally | |
402 specified \fIVectorStringFormat\fR. | |
403 .Sp | |
404 Possible \fIVectorStringFormat\fR values: \fIIDsAndValuesString, IDsAndValues, | |
405 IDsAndValuesPairsString, IDsAndValuesPairs, ValuesAndIDsString, ValuesAndIDs, | |
406 ValuesAndIDsPairsString, ValuesAndIDsPairs, ValuesString, Values\fR. | |
407 .Sp | |
408 Default \fIVectorStringFormat\fR value: for \fINumericalValues\fR \fIFPVectorType\fR \- | |
409 \&\fIIDsAndValuesString\fR; for all other \fIFPVectorType\fRs \- \fIValuesString\fR. | |
410 .IP "\fBGenerateFingerprintsString\fR" 4 | |
411 .IX Item "GenerateFingerprintsString" | |
412 .Vb 2 | |
413 \& $FPString = GenerateFingerprintsBitVectorString($FPBitVectorObject, | |
414 \& [$BitStringFormat, $BitsOrder]); | |
415 \& | |
416 \& $FPString = GenerateFingerprintsVectorString($FPVectorObject, | |
417 \& [$VectorStringFormat]); | |
418 .Ve | |
419 .Sp | |
420 Returns a \fBFingerprintsString\fR generated using \fIFingerprintsBitVectorObject\fR or | |
421 \&\fIFingerprintsVectorObject\fR and optionally specified parameters. | |
422 .IP "\fBGetFingerprintsStringTypeAndDescription\fR" 4 | |
423 .IX Item "GetFingerprintsStringTypeAndDescription" | |
424 .Vb 2 | |
425 \& ($FPType, $FPDescription) = GetFingerprintsStringTypeAndDescription( | |
426 \& $FPString); | |
427 .Ve | |
428 .Sp | |
429 Returns \fBFingerprintsStringType\fR and \fIFingerprintsStringDescription\fR strings for | |
430 \&\fBFingerprintsString\fR corresponding to \fBFingerprintsBitVectorObject\fR or | |
431 \&\fBFingerprintsVectorObject\fR. | |
432 .IP "\fBGetFingerprintsStringValues\fR" 4 | |
433 .IX Item "GetFingerprintsStringValues" | |
434 .Vb 1 | |
435 \& @FPStringValues = GetFingerprintsStringValues($FPString); | |
436 .Ve | |
437 .Sp | |
438 Parses \fBFingerprintsString\fR corresponding to \fBFingerprintsBitVectorObject\fR or | |
439 \&\fBFingerprintsVectorObject\fR and returns its individual component values as an | |
440 array. | |
441 .IP "\fBParseFingerprintsBitVectorString\fR" 4 | |
442 .IX Item "ParseFingerprintsBitVectorString" | |
443 .Vb 2 | |
444 \& $FPBitVectorObject = ParseFingerprintsBitVectorString($FPBitVectorString, | |
445 \& [$ValidateValues]); | |
446 .Ve | |
447 .Sp | |
448 Returns \fBFingerprintsBitVectorObject\fR generated by parsing \fIFingerprintsBitVectorString\fR | |
449 with optional validation of its component values. | |
450 .IP "\fBParseFingerprintsString\fR" 4 | |
451 .IX Item "ParseFingerprintsString" | |
452 .Vb 2 | |
453 \& $FPBitVectorObject = ParseFingerprintsBitVectorString($FPBitVectorString, | |
454 \& [$ValidateValues]); | |
455 \& | |
456 \& $FPVectorObject = ParseFingerprintsVectorString($FPVectorString, | |
457 \& [$ValidateValues]); | |
458 .Ve | |
459 .Sp | |
460 Returns \fBFingerprintsBitVectorObject\fR or \fI\f(BIFingerprintsVectorObject\fI\fR generated | |
461 by parsing \fIFingerprintsBitVectorString\fR or \fIFingerprintsVectorString\fR with | |
462 optional validation of its component values. | |
463 .IP "\fBParseFingerprintsVectorString\fR" 4 | |
464 .IX Item "ParseFingerprintsVectorString" | |
465 .Vb 2 | |
466 \& $FPVectorObject = ParseFingerprintsVectorString($FPVectorString, | |
467 \& [$ValidateValues]); | |
468 .Ve | |
469 .Sp | |
470 Returns \fBFingerprintsVectorObject\fR generated by parsing \fIFingerprintsVectorString\fR | |
471 with optional validation of its component values. | |
472 .SH "AUTHOR" | |
473 .IX Header "AUTHOR" | |
474 Manish Sud <msud@san.rr.com> | |
475 .SH "SEE ALSO" | |
476 .IX Header "SEE ALSO" | |
477 BitVector.pm, FingerprintsBitVector.pm, FingerprintsVector.pm, Vector.pm | |
478 .SH "COPYRIGHT" | |
479 .IX Header "COPYRIGHT" | |
480 Copyright (C) 2015 Manish Sud. All rights reserved. | |
481 .PP | |
482 This file is part of MayaChemTools. | |
483 .PP | |
484 MayaChemTools is free software; you can redistribute it and/or modify it under | |
485 the terms of the \s-1GNU\s0 Lesser General Public License as published by the Free | |
486 Software Foundation; either version 3 of the License, or (at your option) | |
487 any later version. |