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1 #!/usr/bin/perl -w
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2 #
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3 # $RCSfile: SplitSDFiles.pl,v $
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4 # $Date: 2015/02/28 20:46:21 $
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5 # $Revision: 1.36 $
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6 #
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7 # Author: Manish Sud <msud@san.rr.com>
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8 #
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9 # Copyright (C) 2015 Manish Sud. All rights reserved.
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10 #
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11 # This file is part of MayaChemTools.
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12 #
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13 # MayaChemTools is free software; you can redistribute it and/or modify it under
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14 # the terms of the GNU Lesser General Public License as published by the Free
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15 # Software Foundation; either version 3 of the License, or (at your option) any
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16 # later version.
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17 #
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18 # MayaChemTools is distributed in the hope that it will be useful, but without
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19 # any warranty; without even the implied warranty of merchantability of fitness
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20 # for a particular purpose. See the GNU Lesser General Public License for more
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21 # details.
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22 #
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23 # You should have received a copy of the GNU Lesser General Public License
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24 # along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or
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25 # write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,
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26 # Boston, MA, 02111-1307, USA.
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27 #
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28
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29 use strict;
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30 use FindBin; use lib "$FindBin::Bin/../lib";
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31 use Getopt::Long;
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32 use File::Basename;
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33 use Benchmark;
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34 use SDFileUtil;
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35 use FileUtil;
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36
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37 my($ScriptName, %Options, $StartTime, $EndTime, $TotalTime);
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38
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39 # Autoflush STDOUT
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40 $| = 1;
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41
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42 # Starting message...
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43 $ScriptName = basename $0;
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44 print "\n$ScriptName:Starting...\n\n";
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45 $StartTime = new Benchmark;
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46
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47 # Get the options and setup script...
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48 SetupScriptUsage();
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49 if ($Options{help} || @ARGV < 1) {
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50 die GetUsageFromPod("$FindBin::Bin/$ScriptName");
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51 }
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52
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53 my(@SDFilesList);
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54 @SDFilesList = ExpandFileNames(\@ARGV, "sdf sd");
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55
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56 # Process options...
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57 print "Processing options...\n";
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58 my(%OptionsInfo);
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59 ProcessOptions();
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60
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61 # Setup information about input files...
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62 my(%SDFilesInfo);
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63 print "Checking input SD file(s)...\n";
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64 RetrieveSDFilesInfo();
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65
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66 # Process input files..
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67 my($FileIndex);
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68 if (@SDFilesList > 1) {
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69 print "\nProcessing SD files...\n";
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70 }
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71 for $FileIndex (0 .. $#SDFilesList) {
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72 if ($SDFilesInfo{FileOkay}[$FileIndex]) {
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73 print "\nProcessing file $SDFilesList[$FileIndex]...\n";
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74 SplitSDFile($FileIndex);
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75 }
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76 }
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77 print "\n$ScriptName:Done...\n\n";
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78
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79 $EndTime = new Benchmark;
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80 $TotalTime = timediff ($EndTime, $StartTime);
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81 print "Total time: ", timestr($TotalTime), "\n";
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82
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83 ###############################################################################
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84
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85 # Split a SD file...
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86 #
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87 sub SplitSDFile {
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88 my($FileIndex) = @_;
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89
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90 if ($OptionsInfo{Mode} =~ /^Files$/i) {
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91 SplitSDFileByNumOfFiles($FileIndex);
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92 }
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93 elsif ($OptionsInfo{Mode} =~ /^Cmpds$/i) {
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94 SplitSDFileByNumOfCmpds($FileIndex);
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95 }
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96 }
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97
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98 # Split SD into specified number of files...
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99 #
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100 sub SplitSDFileByNumOfFiles {
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101 my($FileIndex) = @_;
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102 my($SDFile, $CmpdCount, $MaxCmpdsPerFile, $MaxNumOfFiles);
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103
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104 $SDFile = $SDFilesList[$FileIndex];
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105
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106 if (!open SDFILE, "$SDFile") {
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107 warn "Warning: Ignoring file $SDFile: Couldn't open it: $! \n";
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108 return;
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109 }
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110
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111 $MaxNumOfFiles = $OptionsInfo{NumOfFiles};
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112
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113 # Count number of compounds to figure out maximum number of compound per file...
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114 $CmpdCount = 0;
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115 while (<SDFILE>) {
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116 if (/^\$\$\$\$/) {
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117 $CmpdCount++;
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118 }
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119 }
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120 close SDFILE;
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121
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122 if ($CmpdCount < $MaxNumOfFiles) {
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123 warn "Warning: Ignoring file $SDFile: Total number of compounds, $CmpdCount, is smaller than number of new files, $MaxNumOfFiles\n";
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124 return;
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125 }
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126
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127 $MaxCmpdsPerFile = int $CmpdCount / $MaxNumOfFiles;
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128
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129 SplitSDFileByNumOfFilesAndCmpds($FileIndex, $MaxNumOfFiles, $MaxCmpdsPerFile);
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130 }
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131
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132 # Split SD into files containing specified number of compounds...
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133 #
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134 sub SplitSDFileByNumOfCmpds {
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135 my($FileIndex) = @_;
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136
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137 if ($OptionsInfo{NumOfCmpds} == 1) {
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138 SplitSDFileByOneCmpdPerFile($FileIndex);
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139 }
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140 else {
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141 SplitSDFileByNumOfCmpdsPerFile($FileIndex);
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142 }
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143 }
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144
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145 # Split SD into files containing one compound per file...
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146 #
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147 sub SplitSDFileByOneCmpdPerFile {
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148 my($FileIndex) = @_;
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149 my($SDFile, $NewSDFile, $NewSDFileRoot, $FileExt, $OutFileRoot, $OverwriteFiles, $UseDataField, $DataFieldName, $UseMolName, $CmpdCount, $CmpdString, @CmpdLines, %DataFieldValues);
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150
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151 $SDFile = $SDFilesList[$FileIndex];
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152
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153 if (!open SDFILE, "$SDFile") {
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154 warn "Warning: Ignoring file $SDFile: Couldn't open it: $! \n";
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155 return;
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156 }
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157
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158 print "\n";
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159
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160 $CmpdCount = 0;
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161
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162 $FileExt = $SDFilesInfo{FileExt}[$FileIndex];
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163
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164 $OutFileRoot = $SDFilesInfo{OutFileRoot}[$FileIndex];
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165 $OverwriteFiles = $OptionsInfo{OverwriteFiles};
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166
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167 $UseDataField = ($OptionsInfo{CmpdsMode} =~ /^DataField$/i) ? 1 : 0;
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168 $DataFieldName = $OptionsInfo{DataField};
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169
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170 $UseMolName = ($OptionsInfo{CmpdsMode} =~ /^MolName$/i) ? 1 : 0;
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171
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172 CMPDSTRING: while ($CmpdString = ReadCmpdString(\*SDFILE)) {
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173 $CmpdCount++;
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174
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175 # Setup SD file name...
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176 $NewSDFileRoot = '';
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177 if ($UseDataField) {
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178 @CmpdLines = split "\n", $CmpdString;
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179 %DataFieldValues = GetCmpdDataHeaderLabelsAndValues(\@CmpdLines);
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180 if (exists $DataFieldValues{$DataFieldName}) {
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181 $NewSDFileRoot = $DataFieldValues{$DataFieldName};
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182 }
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183 }
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184 elsif ($UseMolName) {
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185 @CmpdLines = split "\n", $CmpdString;
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186 $NewSDFileRoot = $CmpdLines[0];
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187 }
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188
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189 # Check for any invalid file name characters in data field or molname values...
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190 if ($NewSDFileRoot && $NewSDFileRoot =~ /[^a-zA-Z0-9_]/) {
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191 $NewSDFileRoot =~ s/[^a-zA-Z0-9_]//g;
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192 }
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193
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194 # Fall back plan for SD file name...
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195 if (!$NewSDFileRoot) {
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196 $NewSDFileRoot = "${OutFileRoot}Cmpd${CmpdCount}";
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197 }
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198
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199 $NewSDFile = "${NewSDFileRoot}.${FileExt}";
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200
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201 if (!$OverwriteFiles) {
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202 if (-e $NewSDFile) {
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203 warn "Warning: Ignoring compound number, $CmpdCount, in $SDFile: New SD file, $NewSDFile, already exists\n";
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204 next CMPDSTRING;
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205 }
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206 }
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207
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208 # Write out new SD file...
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209
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210 print "Generating $NewSDFile file\n";
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211 open NEWSDFILE, ">$NewSDFile" or die "Error: Can't open $NewSDFile: $! \n";
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212 print NEWSDFILE "$CmpdString\n";
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213 close NEWSDFILE;
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214
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215 }
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216 close SDFILE;
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217 }
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218
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219 # Split SD into files containing specified number of compounds per file...
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220 #
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221 sub SplitSDFileByNumOfCmpdsPerFile {
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222 my($FileIndex) = @_;
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223 my($SDFile, $CmpdCount, $MaxCmpdsPerFile, $MaxNumOfFiles);
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224
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225 $SDFile = $SDFilesList[$FileIndex];
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226
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227 if (!open SDFILE, "$SDFile") {
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228 warn "Warning: Ignoring file $SDFile: Couldn't open it: $! \n";
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229 return;
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230 }
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231
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232 $MaxCmpdsPerFile = $OptionsInfo{NumOfCmpds};
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233
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234 # Count number of compounds to figure out maximum number of files...
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235 $CmpdCount = 0;
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236 while (<SDFILE>) {
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237 if (/^\$\$\$\$/) {
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238 $CmpdCount++;
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239 }
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240 }
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241 close SDFILE;
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242
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243 $MaxNumOfFiles = int $CmpdCount / $MaxCmpdsPerFile;
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244
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245 if (($MaxNumOfFiles * $MaxCmpdsPerFile) < $CmpdCount) {
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246 $MaxNumOfFiles++;
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247 }
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248
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249 if ($CmpdCount <= $MaxCmpdsPerFile) {
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250 warn "Warning: Ignoring file $SDFile: Total number of compounds, $CmpdCount, is <= specified number of compunds per file, $MaxCmpdsPerFile\n";
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251 return;
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252 }
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253
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254 SplitSDFileByNumOfFilesAndCmpds($FileIndex, $MaxNumOfFiles, $MaxCmpdsPerFile);
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255 }
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256
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257 # Split SD files into specified number of files with specified number of compounds
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258 # in each file...
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259 #
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260 sub SplitSDFileByNumOfFilesAndCmpds {
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261 my($FileIndex, $NumOfFiles, $NumOfCmpdsPerFile) = @_;
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262 my($SDFile, $CmpdCount, $NewFileIndex, $NewFileName, $MaxCmpdsCount, @NewSDFilesList);
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263
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264 $SDFile = $SDFilesList[$FileIndex];
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265
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266 if (!open SDFILE, "$SDFile") {
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267 warn "Warning: Ignoring file $SDFile: Couldn't open it: $! \n";
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268 return;
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269 }
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270
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271 # Setup new file names list...
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272 @NewSDFilesList = ();
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273 for $NewFileIndex (1 .. $NumOfFiles) {
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274 $NewFileName = $SDFilesInfo{OutFileRoot}[$FileIndex] . "Part${NewFileIndex}." . $SDFilesInfo{FileExt}[$FileIndex];
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275 if (!$OptionsInfo{OverwriteFiles}) {
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276 if (-e $NewFileName) {
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277 warn "Warning: Ignoring file $SDFile: New SD file, $NewFileName, already exists\n";
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278 return;
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279 }
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280 }
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281 push @NewSDFilesList, $NewFileName;
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282 }
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283
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284 $MaxCmpdsCount = $NumOfCmpdsPerFile;
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285
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286 $CmpdCount = 0;
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287 $NewFileIndex = 1;
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288
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289 open NEWSDFILE, ">$NewSDFilesList[$NewFileIndex - 1]" or die "Error: Can't open $NewSDFilesList[$NewFileIndex -1]: $! \n";
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290 print "\nGenerating $NewSDFilesList[$NewFileIndex - 1] file\n";
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291
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292 open SDFILE, "$SDFile" or die "Error: Can't open $SDFile: $! \n";
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293
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294 while (<SDFILE>) {
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295 s/(\r\n)|(\r)/\n/g;
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296 print NEWSDFILE;
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297
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298 if ( /^\$\$\$\$/ ) {
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299 $CmpdCount++;
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300 if ($NewFileIndex <= $NumOfFiles) {
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301 if ($CmpdCount >= $MaxCmpdsCount) {
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302 if ($NewFileIndex < $NumOfFiles) {
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303 close NEWSDFILE;
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304 }
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305 $NewFileIndex++;
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306 $MaxCmpdsCount = $NumOfCmpdsPerFile * $NewFileIndex;
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307
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308 if ($NewFileIndex <= $NumOfFiles) {
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309 open NEWSDFILE, ">$NewSDFilesList[$NewFileIndex - 1]" or die "Error: Can't open $NewSDFilesList[$NewFileIndex - 1]: $! \n";
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310 print "Generating $NewSDFilesList[$NewFileIndex - 1] file...\n";
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311 }
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312 }
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313 }
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314 }
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315 }
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316 close NEWSDFILE;
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317 }
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318
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319 # Retrieve information about SD files...
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320 #
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321 sub RetrieveSDFilesInfo {
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322 my($SDFile, $Index, $FileDir, $FileName, $FileExt, $OutFileRoot);
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323
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324 %SDFilesInfo = ();
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325 @{$SDFilesInfo{FileOkay}} = ();
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326 @{$SDFilesInfo{FileExt}} = ();
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327 @{$SDFilesInfo{OutFileRoot}} = ();
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328
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329 FILELIST: for $Index (0 .. $#SDFilesList) {
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330 $SDFile = $SDFilesList[$Index];
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331
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332 $SDFilesInfo{FileOkay}[$Index] = 0;
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333 $SDFilesInfo{FileExt}[$Index] = '';
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334 $SDFilesInfo{OutFileRoot}[$Index] = '';
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335
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336 $SDFile = $SDFilesList[$Index];
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337 if (!(-e $SDFile)) {
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338 warn "Warning: Ignoring file $SDFile: It doesn't exist\n";
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339 next FILELIST;
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340 }
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341 if (!CheckFileType($SDFile, "sd sdf")) {
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342 warn "Warning: Ignoring file $SDFile: It's not a SD file\n";
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343 next FILELIST;
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344 }
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345
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346 # Setup output file root...
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347 $FileDir = ""; $FileName = ""; $FileExt = "";
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348 ($FileDir, $FileName, $FileExt) = ParseFileName($SDFile);
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349
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350 if ($OptionsInfo{OutFileRoot} && (@SDFilesList == 1)) {
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351 my ($RootFileDir, $RootFileName, $RootFileExt) = ParseFileName($OptionsInfo{OutFileRoot});
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352 if ($RootFileName && $RootFileExt) {
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353 $FileName = $RootFileName;
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354 }
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355 else {
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356 $FileName = $OptionsInfo{OutFileRoot};
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357 }
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358 $OutFileRoot = $FileName;
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359 }
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360 else {
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361 $OutFileRoot = "$FileName";
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362 }
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363
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364 $SDFilesInfo{FileOkay}[$Index] = 1;
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365 $SDFilesInfo{FileExt}[$Index] = $FileExt;
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366 $SDFilesInfo{OutFileRoot}[$Index] = $OutFileRoot;
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367 }
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368 }
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369
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370 # Process option values...
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371 sub ProcessOptions {
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372 %OptionsInfo = ();
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373
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374 $OptionsInfo{Mode} = $Options{mode};
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375
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376 $OptionsInfo{CmpdsMode} = $Options{cmpdsmode};
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377
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378 $OptionsInfo{NumOfFiles} = $Options{numfiles};
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379 $OptionsInfo{NumOfCmpds} = $Options{numcmpds};
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380
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381 $OptionsInfo{DataField} = '';
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382 if ($Options{mode} =~ /^Cmpds$/i && $Options{cmpdsmode} =~ /^DataField$/i) {
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383 if (!$Options{datafield}) {
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384 die "Error: You must specify a value for \"-d, --DataField\" option in \"DataField\" value of \"-c, --CmpdsMode\" during \"Cmpds\" \"-m, --mode\" value. \n";
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385 }
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386 $OptionsInfo{DataField} = $Options{datafield};
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387 }
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388
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389 $OptionsInfo{OverwriteFiles} = $Options{overwrite} ? 1 : 0;
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390
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391 $OptionsInfo{OutFileRoot} = $Options{root} ? $Options{root} : 0;
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392 }
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393
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394
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395 # Setup script usage and retrieve command line arguments specified using various options...
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396 sub SetupScriptUsage {
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397
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398 # Retrieve all the options...
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399 %Options = ();
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400
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401 $Options{cmpdsmode} = 'RootPrefix';
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402 $Options{mode} = 'Files';
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403
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404 $Options{numfiles} = 2;
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405 $Options{numcmpds} = 1;
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406
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407
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408 if (!GetOptions(\%Options, "cmpdsmode|c=s", "datafield|d=s", "help|h", "mode|m=s", "numfiles|n=i", "numcmpds=i", "overwrite|o", "root|r=s", "workingdir|w=s")) {
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409 die "\nTo get a list of valid options and their values, use \"$ScriptName -h\" or\n\"perl -S $ScriptName -h\" command and try again...\n";
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410 }
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411 if ($Options{workingdir}) {
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412 if (! -d $Options{workingdir}) {
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413 die "Error: The value specified, $Options{workingdir}, for option \"-w --workingdir\" is not a directory name.\n";
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414 }
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415 chdir $Options{workingdir} or die "Error: Error: Couldn't chdir $Options{workingdir}: $! \n";
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416 }
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417 if ($Options{cmpdsmode} !~ /^(DataField|MolName|RootPrefix)$/i) {
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418 die "Error: The value specified, $Options{cmpdsmode}, for option \"-c, --CmpdsMode\" is not valid. Allowed values: DataField, MolName, RootPrefix\n";
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419 }
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420 if ($Options{mode} !~ /^(Cmpds|Files)$/i) {
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421 die "Error: The value specified, $Options{mode}, for option \"-m, --mode\" is not valid. Allowed values: Cmpds, Files\n";
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422 }
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423 if ($Options{numfiles} < 2) {
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424 die "Error: The value specified, $Options{numfiles}, for option \"-n --numfiles\" is not valid. Allowed values: >= 2 \n";
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425 }
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426 if ($Options{numcmpds} < 1) {
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427 die "Error: The value specified, $Options{numcmpds}, for option \"-n --numcmpds\" is not valid. Allowed values: >= 1 \n";
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428 }
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429 }
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430
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431 __END__
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432
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433 =head1 NAME
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434
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435 SplitSDFiles.pl - Split SDFile(s) into multiple SD files
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436
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437 =head1 SYNOPSIS
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438
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439 SplitSDFiles.pl SDFile(s)...
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440
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441 SplitSDFiles.pl [B<-c, --CmpdsMode> DataField | MolName | RootPrefix]
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442 [B<-d, --DataField> DataFieldName] [B<-h, --help>] [B<-m, --mode> Cmpds | Files]
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443 [B<-n, --numfiles> number] [B<--numcmpds> number] [B<-o, --overwrite>]
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444 [B<-r, --root> rootname] [B<-w,--workingdir> dirname] SDFile(s)...
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445
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446 =head1 DESCRIPTION
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447
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448 Split I<SDFile(s)> into multiple SD files. Each new SDFile contains a compound
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449 subset of similar size from the initial file. Multiple I<SDFile(s)> names are separated
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450 by space. The valid file extensions are I<.sdf> and I<.sd>. All other file names are
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451 ignored. All the SD files in a current directory can be specified either by I<*.sdf>
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452 or the current directory name.
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453
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454 =head1 OPTIONS
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455
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456 =over 4
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457
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458 =item B<-c, --CmpdsMode> I<DataField | MolName | RootPrefix>
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459
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460 This option is only used during I<Cmpds> value of <-m, --mode> option with
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461 specified B<--numcmpds> value of 1.
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462
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463 Specify how to generate new file names during I<Cmpds> value of <-m, --mode>
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464 option: use I<SDFile(s)> datafield value or molname line for a specific compound;
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465 generate a sequential ID using root prefix specified by B<-r, --root> option.
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466
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467 Possible values: I<DataField | MolName | RootPrefix | RootPrefix>.
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468 Default: I<RootPrefix>.
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469
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470 For empty I<MolName> and I<DataField> values during these specified modes, file
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471 name is automatically generated using I<RootPrefix>.
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472
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473 For I<RootPrefix> value of B<-c, --CmpdsMode> option, new file names are
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474 generated using by appending compound record number to value of B<-r, --root> option.
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475 For example: I<RootName>Cmd<RecordNumber>.sdf.
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476
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477 Allowed characters in file names are: a-zA-Z0-9_. All other characters in datafield
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478 values, molname line, and root prefix are ignore during generation of file names.
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479
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480 =item B<-d, --DataField> I<DataFieldName>
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481
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|
|
482 This option is only used during I<DataField> value of <-c, --CmpdsMode> option.
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483
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484 Specify I<SDFile(s)> datafield label name whose value is used for generation of new file
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485 for a specific compound. Default value: I<None>.
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486
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|
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487 =item B<-h, --help>
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488
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|
|
489 Print this help message.
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|
490
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|
|
491 =item B<-m, --mode> I<Cmpds | Files>
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492
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|
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493 Specify how to split I<SDFile(s)>: split into files with each file containing specified
|
|
|
494 number of compounds or split into a specified number of files.
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|
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495
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496 Possible values: I<Cmpds | Files>. Default: I<Files>.
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|
|
497
|
|
|
498 For I<Cmpds> value of B<-m, --mode> option, value of B<--numcmpds> option
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|
|
499 determines the number of new files. And value of B<-n, --numfiles> option is
|
|
|
500 used to figure out the number of new files for I<Files> value of B<-m, --mode> option.
|
|
|
501
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|
|
502 =item B<-n, --numfiles> I<number>
|
|
|
503
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|
|
504 Number of new files to generate for each I<SDFile(s)>. Default: I<2>.
|
|
|
505
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|
|
506 This value is only used during I<Files> value of B<-m, --mode> option.
|
|
|
507
|
|
|
508 =item B<--numcmpds> I<number>
|
|
|
509
|
|
|
510 Number of compounds in each new file corresponding to each I<SDFile(s)>.
|
|
|
511 Default: I<1>.
|
|
|
512
|
|
|
513 This value is only used during I<Cmpds> value of B<-m, --mode> option.
|
|
|
514
|
|
|
515 =item B<-o, --overwrite>
|
|
|
516
|
|
|
517 Overwrite existing files.
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|
|
518
|
|
|
519 =item B<-r, --root> I<rootname>
|
|
|
520
|
|
|
521 New SD file names are generated using the root: <Root>Part<Count>.sdf.
|
|
|
522 Default new file names: <InitialSDFileName> Part<Count>.sdf. This option
|
|
|
523 is ignored for multiple input files.
|
|
|
524
|
|
|
525 =item B<-w,--workingdir> I<dirname>
|
|
|
526
|
|
|
527 Location of working directory. Default: current directory.
|
|
|
528
|
|
|
529 =back
|
|
|
530
|
|
|
531 =head1 EXAMPLES
|
|
|
532
|
|
|
533 To split each SD file into 5 new SD files, type:
|
|
|
534
|
|
|
535 % SplitSDFiles.pl -n 5 -o Sample1.sdf Sample2.sdf
|
|
|
536 % SplitSDFiles.pl -n 5 -o *.sdf
|
|
|
537
|
|
|
538 To split Sample1.sdf into 10 new NewSample*.sdf files, type:
|
|
|
539
|
|
|
540 % SplitSDFiles.pl -m Files -n 10 -r NewSample -o Sample1.sdf
|
|
|
541
|
|
|
542 To split Sample1.sdf into new NewSample*.sdf files containing maximum of 5 compounds
|
|
|
543 in each file, type:
|
|
|
544
|
|
|
545 % SplitSDFiles.pl -m Cmpds --numcmpds 5 -r NewSample -o Sample1.sdf
|
|
|
546
|
|
|
547 To split Sample1.sdf into new SD files containing one compound each with new file
|
|
|
548 names corresponding to molname line, type:
|
|
|
549
|
|
|
550 % SplitSDFiles.pl -m Cmpds --numcmpds 1 -c MolName -o Sample1.sdf
|
|
|
551
|
|
|
552 To split Sample1.sdf into new SD files containing one compound each with new file
|
|
|
553 names corresponding to value of datafield MolID, type:
|
|
|
554
|
|
|
555 % SplitSDFiles.pl -m Cmpds --numcmpds 1 -c DataField -d MolID
|
|
|
556 -o Sample1.sdf
|
|
|
557
|
|
|
558 =head1 AUTHOR
|
|
|
559
|
|
|
560 Manish Sud <msud@san.rr.com>
|
|
|
561
|
|
|
562 =head1 SEE ALSO
|
|
|
563
|
|
|
564 InfoSDFiles.pl, JoinSDFiles.pl, MolFilesToSD.pl, SDToMolFiles.pl
|
|
|
565
|
|
|
566 =head1 COPYRIGHT
|
|
|
567
|
|
|
568 Copyright (C) 2015 Manish Sud. All rights reserved.
|
|
|
569
|
|
|
570 This file is part of MayaChemTools.
|
|
|
571
|
|
|
572 MayaChemTools is free software; you can redistribute it and/or modify it under
|
|
|
573 the terms of the GNU Lesser General Public License as published by the Free
|
|
|
574 Software Foundation; either version 3 of the License, or (at your option)
|
|
|
575 any later version.
|
|
|
576
|
|
|
577 =cut
|
