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124 .\" ========================================================================
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125 .\"
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126 .IX Title "SPLITSDFILES 1"
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127 .TH SPLITSDFILES 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 SplitSDFiles.pl \- Split SDFile(s) into multiple SD files
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134 .SH "SYNOPSIS"
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135 .IX Header "SYNOPSIS"
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136 SplitSDFiles.pl SDFile(s)...
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137 .PP
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138 SplitSDFiles.pl [\fB\-c, \-\-CmpdsMode\fR DataField | MolName | RootPrefix]
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139 [\fB\-d, \-\-DataField\fR DataFieldName] [\fB\-h, \-\-help\fR] [\fB\-m, \-\-mode\fR Cmpds | Files]
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140 [\fB\-n, \-\-numfiles\fR number] [\fB\-\-numcmpds\fR number] [\fB\-o, \-\-overwrite\fR]
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141 [\fB\-r, \-\-root\fR rootname] [\fB\-w,\-\-workingdir\fR dirname] SDFile(s)...
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142 .SH "DESCRIPTION"
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143 .IX Header "DESCRIPTION"
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144 Split \fISDFile(s)\fR into multiple \s-1SD\s0 files. Each new SDFile contains a compound
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145 subset of similar size from the initial file. Multiple \fISDFile(s)\fR names are separated
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146 by space. The valid file extensions are \fI.sdf\fR and \fI.sd\fR. All other file names are
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147 ignored. All the \s-1SD\s0 files in a current directory can be specified either by \fI*.sdf\fR
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148 or the current directory name.
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149 .SH "OPTIONS"
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150 .IX Header "OPTIONS"
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151 .IP "\fB\-c, \-\-CmpdsMode\fR \fIDataField | MolName | RootPrefix\fR" 4
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152 .IX Item "-c, --CmpdsMode DataField | MolName | RootPrefix"
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153 This option is only used during \fICmpds\fR value of <\-m, \-\-mode> option with
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154 specified \fB\-\-numcmpds\fR value of 1.
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155 .Sp
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156 Specify how to generate new file names during \fICmpds\fR value of <\-m, \-\-mode>
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157 option: use \fISDFile(s)\fR datafield value or molname line for a specific compound;
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158 generate a sequential \s-1ID\s0 using root prefix specified by \fB\-r, \-\-root\fR option.
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159 .Sp
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160 Possible values: \fIDataField | MolName | RootPrefix | RootPrefix\fR.
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161 Default: \fIRootPrefix\fR.
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162 .Sp
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163 For empty \fIMolName\fR and \fIDataField\fR values during these specified modes, file
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164 name is automatically generated using \fIRootPrefix\fR.
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165 .Sp
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166 For \fIRootPrefix\fR value of \fB\-c, \-\-CmpdsMode\fR option, new file names are
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167 generated using by appending compound record number to value of \fB\-r, \-\-root\fR option.
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168 For example: \fIRootName\fRCmd<RecordNumber>.sdf.
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169 .Sp
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170 Allowed characters in file names are: a\-zA\-Z0\-9_. All other characters in datafield
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171 values, molname line, and root prefix are ignore during generation of file names.
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172 .IP "\fB\-d, \-\-DataField\fR \fIDataFieldName\fR" 4
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173 .IX Item "-d, --DataField DataFieldName"
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174 This option is only used during \fIDataField\fR value of <\-c, \-\-CmpdsMode> option.
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175 .Sp
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176 Specify \fISDFile(s)\fR datafield label name whose value is used for generation of new file
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177 for a specific compound. Default value: \fINone\fR.
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178 .IP "\fB\-h, \-\-help\fR" 4
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179 .IX Item "-h, --help"
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180 Print this help message.
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181 .IP "\fB\-m, \-\-mode\fR \fICmpds | Files\fR" 4
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182 .IX Item "-m, --mode Cmpds | Files"
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183 Specify how to split \fISDFile(s)\fR: split into files with each file containing specified
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184 number of compounds or split into a specified number of files.
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185 .Sp
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186 Possible values: \fICmpds | Files\fR. Default: \fIFiles\fR.
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187 .Sp
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188 For \fICmpds\fR value of \fB\-m, \-\-mode\fR option, value of \fB\-\-numcmpds\fR option
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189 determines the number of new files. And value of \fB\-n, \-\-numfiles\fR option is
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190 used to figure out the number of new files for \fIFiles\fR value of \fB\-m, \-\-mode\fR option.
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191 .IP "\fB\-n, \-\-numfiles\fR \fInumber\fR" 4
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192 .IX Item "-n, --numfiles number"
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193 Number of new files to generate for each \fISDFile(s)\fR. Default: \fI2\fR.
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194 .Sp
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195 This value is only used during \fIFiles\fR value of \fB\-m, \-\-mode\fR option.
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196 .IP "\fB\-\-numcmpds\fR \fInumber\fR" 4
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197 .IX Item "--numcmpds number"
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198 Number of compounds in each new file corresponding to each \fISDFile(s)\fR.
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199 Default: \fI1\fR.
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200 .Sp
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201 This value is only used during \fICmpds\fR value of \fB\-m, \-\-mode\fR option.
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202 .IP "\fB\-o, \-\-overwrite\fR" 4
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203 .IX Item "-o, --overwrite"
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204 Overwrite existing files.
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205 .IP "\fB\-r, \-\-root\fR \fIrootname\fR" 4
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206 .IX Item "-r, --root rootname"
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207 New \s-1SD\s0 file names are generated using the root: <Root>Part<Count>.sdf.
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208 Default new file names: <InitialSDFileName> Part<Count>.sdf. This option
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209 is ignored for multiple input files.
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210 .IP "\fB\-w,\-\-workingdir\fR \fIdirname\fR" 4
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211 .IX Item "-w,--workingdir dirname"
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212 Location of working directory. Default: current directory.
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213 .SH "EXAMPLES"
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214 .IX Header "EXAMPLES"
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215 To split each \s-1SD\s0 file into 5 new \s-1SD\s0 files, type:
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216 .PP
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217 .Vb 2
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218 \& % SplitSDFiles.pl \-n 5 \-o Sample1.sdf Sample2.sdf
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219 \& % SplitSDFiles.pl \-n 5 \-o *.sdf
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220 .Ve
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221 .PP
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222 To split Sample1.sdf into 10 new NewSample*.sdf files, type:
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223 .PP
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224 .Vb 1
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225 \& % SplitSDFiles.pl \-m Files \-n 10 \-r NewSample \-o Sample1.sdf
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226 .Ve
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227 .PP
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228 To split Sample1.sdf into new NewSample*.sdf files containing maximum of 5 compounds
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229 in each file, type:
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230 .PP
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231 .Vb 1
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232 \& % SplitSDFiles.pl \-m Cmpds \-\-numcmpds 5 \-r NewSample \-o Sample1.sdf
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233 .Ve
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234 .PP
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235 To split Sample1.sdf into new \s-1SD\s0 files containing one compound each with new file
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236 names corresponding to molname line, type:
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237 .PP
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238 .Vb 1
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239 \& % SplitSDFiles.pl \-m Cmpds \-\-numcmpds 1 \-c MolName \-o Sample1.sdf
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240 .Ve
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241 .PP
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242 To split Sample1.sdf into new \s-1SD\s0 files containing one compound each with new file
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243 names corresponding to value of datafield MolID, type:
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244 .PP
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245 .Vb 2
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246 \& % SplitSDFiles.pl \-m Cmpds \-\-numcmpds 1 \-c DataField \-d MolID
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247 \& \-o Sample1.sdf
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248 .Ve
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249 .SH "AUTHOR"
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250 .IX Header "AUTHOR"
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251 Manish Sud <msud@san.rr.com>
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252 .SH "SEE ALSO"
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253 .IX Header "SEE ALSO"
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254 InfoSDFiles.pl, JoinSDFiles.pl, MolFilesToSD.pl, SDToMolFiles.pl
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255 .SH "COPYRIGHT"
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256 .IX Header "COPYRIGHT"
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257 Copyright (C) 2015 Manish Sud. All rights reserved.
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258 .PP
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259 This file is part of MayaChemTools.
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260 .PP
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261 MayaChemTools is free software; you can redistribute it and/or modify it under
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262 the terms of the \s-1GNU\s0 Lesser General Public License as published by the Free
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263 Software Foundation; either version 3 of the License, or (at your option)
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264 any later version.
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