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124 .\" ========================================================================
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125 .\"
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126 .IX Title "FINGERPRINTSFPFILEIO 1"
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127 .TH FINGERPRINTSFPFILEIO 1 "2015-03-29" "perl v5.14.2" "MayaChemTools"
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128 .\" For nroff, turn off justification. Always turn off hyphenation; it makes
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129 .\" way too many mistakes in technical documents.
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130 .if n .ad l
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131 .nh
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132 .SH "NAME"
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133 FingerprintsFPFileIO
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134 .SH "SYNOPSIS"
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135 .IX Header "SYNOPSIS"
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136 use FileIO::FingerprintsFPFileIO;
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137 .PP
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138 use FileIO::FingerprintsFPFileIO qw(:all);
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139 .SH "DESCRIPTION"
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140 .IX Header "DESCRIPTION"
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141 \&\fBFingerprintsFPFileIO\fR class provides the following methods:
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142 .PP
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143 new, GetFingerprints, GetFingerprintsString, GetHeaderDataKeyValue,
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144 GetHeaderDataKeys, GetHeaderDataKeysAndValues, GetPartialFingerprintsString,
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145 GetRequiredHeaderDataKeys, GetRequiredHeaderDataKeysAndValues,
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146 IsFingerprintsDataValid, IsFingerprintsFPFile, IsFingerprintsFileDataValid,
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147 IsHeaderDataKeyPresent, Next, Read, SetBitStringFormat, SetBitsOrder,
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148 SetCompoundID, SetDetailLevel, SetFingerprints, SetFingerprintsString,
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149 SetFingerprintsStringMode, SetPartialFingerprintsString, SetVectorStringFormat,
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150 WriteFingerprints, WriteFingerprintsString
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151 .PP
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152 The following methods can also be used as functions:
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153 .PP
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154 IsFingerprintsFPFile
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155 .PP
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156 \&\fBFingerprintsFPFileIO\fR class is derived from \fIFileIO\fR class and uses its methods to support
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157 generic file related functionality.
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158 .PP
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159 The MayaChemTools fingerprints file (\s-1FP\s0) format with \fB.fpf\fR or \fB.fp\fR file extensions supports
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160 two types of fingerprints data: fingerprints bit-vectors and fingerprints vectors.
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161 .PP
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162 Example of \s-1FP\s0 file format containing fingerprints bit-vector string data:
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163 .PP
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164 .Vb 10
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165 \& #
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166 \& # Package = MayaChemTools 7.4
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167 \& # ReleaseDate = Oct 21, 2010
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168 \& #
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169 \& # TimeStamp = Mon Mar 7 15:14:01 2011
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170 \& #
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171 \& # FingerprintsStringType = FingerprintsBitVector
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172 \& #
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173 \& # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:...
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174 \& # Size = 1024
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175 \& # BitStringFormat = HexadecimalString
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176 \& # BitsOrder = Ascending
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177 \& #
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178 \& Cmpd1 9c8460989ec8a49913991a6603130b0a19e8051c89184414953800cc21510...
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179 \& Cmpd2 000000249400840040100042011001001980410c000000001010088001120...
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180 \& ... ...
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181 \& ... ..
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182 .Ve
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183 .PP
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184 Example of \s-1FP\s0 file format containing fingerprints vector string data:
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185 .PP
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186 .Vb 10
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187 \& #
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188 \& # Package = MayaChemTools 7.4
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189 \& # ReleaseDate = Oct 21, 2010
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190 \& #
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191 \& # TimeStamp = Mon Mar 7 15:14:01 2011
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192 \& #
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193 \& # FingerprintsStringType = FingerprintsVector
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194 \& #
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195 \& # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:...
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196 \& # VectorStringFormat = IDsAndValuesString
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197 \& # VectorValuesType = NumericalValues
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198 \& #
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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:
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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...;
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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
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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 ...
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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
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204 \& O C CC=O CCCC CCCN CCCO CCNC CNC=N CNC=O CNCN CCCC=O CCCCC CCCCN CC...;
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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
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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 ...
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207 \& ... ...
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208 \& ... ...
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209 .Ve
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210 .PP
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211 \&\fB\s-1FP\s0\fR file data format consists of two main sections: header section and fingerprints string
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212 data section. The header section lines start with # and the first line not starting with # represents
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213 the start of fingerprints string data section. The header section contains both the required and
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214 optional information which is specified as key = value pairs. The required information
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215 describes fingerprints bit-vector and vector strings and used to generate fingerprints objects;
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216 the optional information is ignored during generation of fingerpints objects.
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217 .PP
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218 The key = value data specification in the header section and its processing follows these
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219 rules:
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220 .PP
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221 .Vb 3
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222 \& o Leading and trailing spaces for key = value pairs are ignored
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223 \& o Key and value strings may contain spaces
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224 \& o Multiple key = value pairs on a single are delimited by semicolon
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225 .Ve
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226 .PP
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227 The default optional header data section key = value pairs are:
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228 .PP
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229 .Vb 2
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230 \& # Package = MayaChemTools 7.4
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231 \& # ReleaseDate = Oct 21, 2010
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232 .Ve
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233 .PP
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234 The \fBFingerprintsStringType\fR key is required data header key for both fingerprints bit-vector
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235 and vector strings. Possible key values: \fIFingerprintsBitVector or FingerprintsVector\fR.
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236 For example:
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237 .PP
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238 .Vb 1
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239 \& # FingerprintsStringType = FingerprintsBitVector
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240 .Ve
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241 .PP
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242 The required data header keys for fingerprints bit-vector string are: \fBDescription, Size,
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243 BitStringFormat, and BitsOrder\fR. Possible values for \fBBitStringFormat\fR: \fIHexadecimalString
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244 or BinaryString\fR. Possible values for \fBBitsOrder\fR: \fIAscending or Descending\fR. The \fBDescription\fR
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245 key contains information about various parameters used to generate fingerprints bit-vector
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246 string. The \fBSize\fR corresponds to number of fingerprints bits and is always less than or equal
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247 to number of bits in bit-vetor string which might contain extra bits at the end to round off the
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248 size to make it multiple of 8. For example:
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249 .PP
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250 .Vb 4
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251 \& # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:...
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252 \& # Size = 1024
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253 \& # BitStringFormat = HexadecimalString
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254 \& # BitsOrder = Ascending
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255 .Ve
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256 .PP
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257 The required data header keys for fingerprints vector string are: \fBDescription, VectorStringFormat,
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258 and VectorValuesType\fR. Possible values for \fBVectorStringFormat\fR: \fIDsAndValuesString,
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259 IDsAndValuesPairsString, ValuesAndIDsString, ValuesAndIDsPairsString or ValuesString\fR.
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260 Possible values for \fBVectorValuesType\fR: \fINumericalValues, OrderedNumericalValues or
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261 AlphaNumericalValues\fR. The \fBDescription\fR keys contains information various parameters used
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262 to generate fingerprints vector string. For example:
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263 .PP
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264 .Vb 3
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265 \& # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:...
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266 \& # VectorStringFormat = IDsAndValuesString
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267 \& # VectorValuesType = NumericalValues
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268 .Ve
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269 .PP
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270 The fingerprints data section for fingerprints bit-vector string contains data in the following
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271 format:
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272 .PP
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273 .Vb 3
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274 \& ... ...
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275 \& CmpdID FingerprintsPartialBitVectorString
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276 \& ... ...
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277 .Ve
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278 .PP
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279 For example:
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280 .PP
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281 .Vb 3
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282 \& ... ...
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283 \& Cmpd1 9c8460989ec8a49913991a6603130b0a19e8051c89184414953800cc21510...
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284 \& ... ...
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285 .Ve
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286 .PP
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287 The fingerprints data section for fingerprints vector string contains data in the following
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288 format:
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289 .PP
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290 .Vb 3
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291 \& ... ...
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292 \& CmpdID Size;FingerprintsPartialVectorString
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293 \& ... ...
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294 .Ve
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295 .PP
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296 For example:
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297 .PP
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298 .Vb 6
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299 \& ... ...
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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:
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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...;
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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
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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 ...
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304 \& ... ...
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305 .Ve
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306 .PP
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307 Unlike fingerprints bit-vector string, \fISize\fR is specified for each partial fingerprints vector string:
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308 It may change from molecule to molecule for same type of fingerprints.
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309 .PP
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310 Values IDs are optional for fingerprints vector string containing \fIOrderedNumericalValues or
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311 AlphaNumericalValues\fR; however, they must be present for for \fINumericalValues\fR. Due to
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312 various possible values for \fBVectorStringFormat\fR, the fingerprints data section for fingerprints
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313 vector string supports following type of data formats:
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314 .PP
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315 .Vb 5
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316 \& CmpdID Size;ID1 ID2 ID3...;Value1 Value2 Value3...
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317 \& CmpdID Size;ID1 Value1 ID2 Value2 ID3 Value3... ...
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318 \& CmpdID Size;ValuesAndIDsString: Value1 Value2 Value3...;ID1 ID2 ID3...
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319 \& CmpdID Size;ValuesAndIDsPairsString: Value1 ID1 Value2 ID2 Value3 ID3... ...
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320 \& CmpdID Size;Value1 Value2 Value3 ...
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321 .Ve
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322 .PP
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323 However, all the fingerprints vector string data present in \s-1FP\s0 file must correspond to only
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324 one of the formats shown above; multiple data formats in the same file are not allowed.
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325 .PP
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326 The current release of MayaChemTools supports the following types of fingerprint
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327 bit-vector and vector strings:
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328 .PP
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329 .Vb 6
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330 \& FingerprintsVector;AtomNeighborhoods:AtomicInvariantsAtomTypes:MinRadi
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331 \& us0:MaxRadius2;41;AlphaNumericalValues;ValuesString;NR0\-C.X1.BO1.H3\-AT
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332 \& C1:NR1\-C.X3.BO3.H1\-ATC1:NR2\-C.X1.BO1.H3\-ATC1:NR2\-C.X3.BO4\-ATC1 NR0\-C.X
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333 \& 1.BO1.H3\-ATC1:NR1\-C.X3.BO3.H1\-ATC1:NR2\-C.X1.BO1.H3\-ATC1:NR2\-C.X3.BO4\-A
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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;
|
|
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548 .Ve
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549 .Sp
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550 Examples:
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551 .Sp
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552 .Vb 5
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553 \& $NewFingerprintsFPFileIO = new FileIO::FingerprintsFPFileIO(
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554 \& \*(AqName\*(Aq => \*(AqSample.fpf\*(Aq,
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555 \& \*(AqMode\*(Aq => \*(AqRead\*(Aq,
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556 \& \*(AqFingerprintsStringMode\*(Aq =>
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557 \& \*(AqAutoDetect\*(Aq);
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558 \&
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559 \& $NewFingerprintsFPFileIO = new FileIO::FingerprintsFPFileIO(
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560 \& \*(AqName\*(Aq => \*(AqSample.fpf\*(Aq,
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561 \& \*(AqMode\*(Aq => \*(AqWrite\*(Aq,
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562 \& \*(AqFingerprintsStringMode\*(Aq =>
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563 \& \*(AqFingerprintsBitVectorString\*(Aq,
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564 \& \*(AqOverwrite\*(Aq => 1,
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565 \& \*(AqBitStringFormat\*(Aq => \*(AqHexadecimalString\*(Aq,
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566 \& \*(AqBitsOrder\*(Aq => \*(AqAscending\*(Aq);
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567 \&
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568 \& $NewFingerprintsFPFileIO = new FileIO::FingerprintsFPFileIO(
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569 \& \*(AqName\*(Aq => \*(AqSample.fp\*(Aq,
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570 \& \*(AqMode\*(Aq => \*(AqWrite\*(Aq,
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571 \& \*(AqFingerprintsStringMode\*(Aq =>
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572 \& \*(AqFingerprintsVectorString\*(Aq,
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573 \& \*(AqOverwrite\*(Aq => 1,
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574 \& \*(AqVectorStringFormat\*(Aq => \*(AqIDsAndValuesString\*(Aq);
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575 .Ve
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576 .IP "\fBGetFingerprints\fR" 4
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577 .IX Item "GetFingerprints"
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578 .Vb 1
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579 \& $FingerprintsObject = $FingerprintsFPFileIO\->GetFingerprints();
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580 .Ve
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581 .Sp
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582 Returns \fBFingerprintsObject\fR generated for current data line using fingerprints bit-vector
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583 or vector string data. The fingerprints object corresponds to any of the supported fingerprints
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584 such as PathLengthFingerprints, ExtendedConnectivity, and so on.
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585 .IP "\fBGetFingerprintsString\fR" 4
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586 .IX Item "GetFingerprintsString"
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587 .Vb 1
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588 \& $FingerprintsString = $FingerprintsFPFileIO\->GetFingerprintsString();
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589 .Ve
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590 .Sp
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591 Returns \fBFingerprintsString\fR for current data line.
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592 .IP "\fBGetHeaderDataKeyValue\fR" 4
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593 .IX Item "GetHeaderDataKeyValue"
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594 .Vb 1
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595 \& $KeyValue = $FingerprintsFPFileIO\->GetHeaderDataKeyValue($Key);
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596 .Ve
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597 .Sp
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598 Returns \fBKeyValue\fR of a data header \fIKey\fR.
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599 .IP "\fBGetHeaderDataKeys\fR" 4
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600 .IX Item "GetHeaderDataKeys"
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601 .Vb 2
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602 \& @Keys = $FingerprintsFPFileIO\->GetHeaderDataKeys();
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603 \& $NumOfKeys = $FingerprintsFPFileIO\->GetHeaderDataKeys();
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604 .Ve
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605 .Sp
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606 Returns an array of data header \fBKeys\fR retrieved from data header section of fingerprints
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607 file. In scalar context, it returns number of keys.
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608 .IP "\fBGetHeaderDataKeysAndValues\fR" 4
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609 .IX Item "GetHeaderDataKeysAndValues"
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610 .Vb 1
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611 \& %KeysAndValues = $FingerprintsFPFileIO\->GetHeaderDataKeysAndValues();
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612 .Ve
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613 .Sp
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614 Returns a hash of data header keys and values retrieved from data header section of fingerprints
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615 file.
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616 .IP "\fBGetPartialFingerprintsString\fR" 4
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617 .IX Item "GetPartialFingerprintsString"
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618 .Vb 1
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619 \& $FingerprintsString = $FingerprintsFPFileIO\->GetPartialFingerprintsString();
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620 .Ve
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621 .Sp
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622 Returns partial \fBFingerprintsString\fR for current data line. It corresponds to fingerprints string
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623 specified present in a line.
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|
624 .IP "\fBGetRequiredHeaderDataKeys\fR" 4
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|
625 .IX Item "GetRequiredHeaderDataKeys"
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626 .Vb 2
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627 \& @Keys = $FingerprintsFPFileIO\->GetRequiredHeaderDataKeys();
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|
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628 \& $NumOfKeys = $FingerprintsFPFileIO\->GetRequiredHeaderDataKeys();
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629 .Ve
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630 .Sp
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631 Returns an array of required data header \fBKeys\fR for a fingerprints file containing bit-vector or
|
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|
632 vector strings data. In scalar context, it returns number of keys.
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633 .IP "\fBGetRequiredHeaderDataKeysAndValues\fR" 4
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634 .IX Item "GetRequiredHeaderDataKeysAndValues"
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635 .Vb 2
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|
636 \& %KeysAndValues = $FingerprintsFPFileIO\->
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|
637 \& GetRequiredHeaderDataKeysAndValues();
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638 .Ve
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639 .Sp
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640 Returns a hash of required data header keys and values for a fingerprints file containing bit-vector or
|
|
|
641 vector strings data
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642 .IP "\fBIsFingerprintsDataValid\fR" 4
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643 .IX Item "IsFingerprintsDataValid"
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644 .Vb 1
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645 \& $Status = $FingerprintsFPFileIO\->IsFingerprintsDataValid();
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646 .Ve
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647 .Sp
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648 Returns 1 or 0 based on whether \fBFingerprintsObject\fR is valid.
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649 .IP "\fBIsFingerprintsFPFile\fR" 4
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650 .IX Item "IsFingerprintsFPFile"
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651 .Vb 2
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652 \& $Status = $FingerprintsFPFileIO\->IsFingerprintsFPFile($FileName);
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653 \& $Status = FileIO::FingerprintsFPFileIO::IsFingerprintsFPFile($FileName);
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654 .Ve
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655 .Sp
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|
656 Returns 1 or 0 based on whether \fIFileName\fR is a \s-1FP\s0 file.
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657 .IP "\fBIsFingerprintsFileDataValid\fR" 4
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|
|
658 .IX Item "IsFingerprintsFileDataValid"
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659 .Vb 1
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|
|
660 \& $Status = $FingerprintsFPFileIO\->IsFingerprintsFileDataValid();
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661 .Ve
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662 .Sp
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|
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663 Returns 1 or 0 based on whether fingerprints file contains valid fingerprints data.
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|
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664 .IP "\fBIsHeaderDataKeyPresent\fR" 4
|
|
|
665 .IX Item "IsHeaderDataKeyPresent"
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|
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666 .Vb 1
|
|
|
667 \& $Status = $FingerprintsFPFileIO\->IsHeaderDataKeyPresent($Key);
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|
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668 .Ve
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669 .Sp
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|
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"
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|
|
674 .Vb 2
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|
|
675 \& $FingerprintsFPFileIO = $FingerprintsFPFileIO\->Next();
|
|
|
676 \& $FingerprintsFPFileIO = $FingerprintsFPFileIO\->Read();
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|
|
677 .Ve
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|
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678 .Sp
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|
|
679 Reads next available fingerprints line in \s-1FP\s0 file, processes the data, generates appropriate fingerprints
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|
|
680 object, and returns \fBFingerprintsFPFileIO\fR. The generated fingerprints object is available using
|
|
|
681 method \fBGetFingerprints\fR.
|
|
|
682 .IP "\fBSetBitStringFormat\fR" 4
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|
|
683 .IX Item "SetBitStringFormat"
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|
|
684 .Vb 1
|
|
|
685 \& $FingerprintsFPFileIO\->SetBitStringFormat($Format);
|
|
|
686 .Ve
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|
|
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.
|
