       1 #!/usr/bin/perl -w
       2 #
       3 # $RCSfile: TopologicalAtomTripletsFingerprints.pl,v $
       4 # $Date: 2015/02/28 20:46:23 $
       5 # $Revision: 1.21 $
       6 #
       7 # Author: Manish Sud <msud@san.rr.com>
       8 #
       9 # Copyright (C) 2015 Manish Sud. All rights reserved.
      10 #
      11 # This file is part of MayaChemTools.
      12 #
      13 # MayaChemTools is free software; you can redistribute it and/or modify it under
      14 # the terms of the GNU Lesser General Public License as published by the Free
      15 # Software Foundation; either version 3 of the License, or (at your option) any
      16 # later version.
      17 #
      18 # MayaChemTools is distributed in the hope that it will be useful, but without
      19 # any warranty; without even the implied warranty of merchantability of fitness
      20 # for a particular purpose.  See the GNU Lesser General Public License for more
      21 # details.
      22 #
      23 # You should have received a copy of the GNU Lesser General Public License
      24 # along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or
      25 # write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,
      26 # Boston, MA, 02111-1307, USA.
      27 #
      28
      29 use strict;
      30 use FindBin; use lib "$FindBin::Bin/../lib";
      31 use Getopt::Long;
      32 use File::Basename;
      33 use Text::ParseWords;
      34 use Benchmark;
      35 use FileUtil;
      36 use TextUtil;
      37 use SDFileUtil;
      38 use MoleculeFileIO;
      39 use FileIO::FingerprintsSDFileIO;
      40 use FileIO::FingerprintsTextFileIO;
      41 use FileIO::FingerprintsFPFileIO;
      42 use AtomTypes::AtomicInvariantsAtomTypes;
      43 use AtomTypes::FunctionalClassAtomTypes;
      44 use Fingerprints::TopologicalAtomTripletsFingerprints;
      45
      46 my($ScriptName, %Options, $StartTime, $EndTime, $TotalTime);
      47
      48 # Autoflush STDOUT
      49 $| = 1;
      50
      51 # Starting message...
      52 $ScriptName = basename($0);
      53 print "\n$ScriptName: Starting...\n\n";
      54 $StartTime = new Benchmark;
      55
      56 # Get the options and setup script...
      57 SetupScriptUsage();
      58 if ($Options{help} || @ARGV < 1) {
      59   die GetUsageFromPod("$FindBin::Bin/$ScriptName");
      60 }
      61
      62 my(@SDFilesList);
      63 @SDFilesList = ExpandFileNames(\@ARGV, "sdf sd");
      64
      65 # Process options...
      66 print "Processing options...\n";
      67 my(%OptionsInfo);
      68 ProcessOptions();
      69
      70 # Setup information about input files...
      71 print "Checking input SD file(s)...\n";
      72 my(%SDFilesInfo);
      73 RetrieveSDFilesInfo();
      74
      75 # Process input files..
      76 my($FileIndex);
      77 if (@SDFilesList > 1) {
      78   print "\nProcessing SD files...\n";
      79 }
      80 for $FileIndex (0 .. $#SDFilesList) {
      81   if ($SDFilesInfo{FileOkay}[$FileIndex]) {
      82     print "\nProcessing file $SDFilesList[$FileIndex]...\n";
      83     GenerateTopologicalAtomTripletsFingerprints($FileIndex);
      84   }
      85 }
      86 print "\n$ScriptName:Done...\n\n";
      87
      88 $EndTime = new Benchmark;
      89 $TotalTime = timediff ($EndTime, $StartTime);
      90 print "Total time: ", timestr($TotalTime), "\n";
      91
      92 ###############################################################################
      93
      94 # Generate fingerprints for a SD file...
      95 #
      96 sub GenerateTopologicalAtomTripletsFingerprints {
      97   my($FileIndex) = @_;
      98   my($CmpdCount, $IgnoredCmpdCount, $SDFile, $MoleculeFileIO, $Molecule, $TopologicalAtomTripletsFingerprints, $NewFPSDFileIO, $NewFPTextFileIO, $NewFPFileIO);
      99
     100   $SDFile = $SDFilesList[$FileIndex];
     101
     102   # Setup output files...
     103   #
     104   ($NewFPSDFileIO, $NewFPTextFileIO, $NewFPFileIO) = SetupAndOpenOutputFiles($FileIndex);
     105
     106   $MoleculeFileIO = new MoleculeFileIO('Name' => $SDFile);
     107   $MoleculeFileIO->Open();
     108
     109   $CmpdCount = 0;
     110   $IgnoredCmpdCount = 0;
     111
     112   COMPOUND: while ($Molecule = $MoleculeFileIO->ReadMolecule()) {
     113     $CmpdCount++;
     114
     115     # Filter compound data before calculating fingerprints...
     116     if ($OptionsInfo{Filter}) {
     117       if (CheckAndFilterCompound($CmpdCount, $Molecule)) {
     118         $IgnoredCmpdCount++;
     119         next COMPOUND;
     120       }
     121     }
     122
     123     $TopologicalAtomTripletsFingerprints = GenerateMoleculeFingerprints($Molecule);
     124     if (!$TopologicalAtomTripletsFingerprints) {
     125       $IgnoredCmpdCount++;
     126       ProcessIgnoredCompound('FingerprintsGenerationFailed', $CmpdCount, $Molecule);
     127       next COMPOUND;
     128     }
     129
     130     WriteDataToOutputFiles($FileIndex, $CmpdCount, $Molecule, $TopologicalAtomTripletsFingerprints, $NewFPSDFileIO, $NewFPTextFileIO, $NewFPFileIO);
     131   }
     132   $MoleculeFileIO->Close();
     133
     134   if ($NewFPSDFileIO) {
     135     $NewFPSDFileIO->Close();
     136   }
     137   if ($NewFPTextFileIO) {
     138     $NewFPTextFileIO->Close();
     139   }
     140   if ($NewFPFileIO) {
     141     $NewFPFileIO->Close();
     142   }
     143
     144   WriteFingerprintsGenerationSummaryStatistics($CmpdCount, $IgnoredCmpdCount);
     145 }
     146
     147 # Process compound being ignored due to problems in fingerprints geneation...
     148 #
     149 sub ProcessIgnoredCompound {
     150   my($Mode, $CmpdCount, $Molecule) = @_;
     151   my($CmpdID, $DataFieldLabelAndValuesRef);
     152
     153   $DataFieldLabelAndValuesRef = $Molecule->GetDataFieldLabelAndValues();
     154   $CmpdID = SetupCmpdIDForOutputFiles($CmpdCount, $Molecule, $DataFieldLabelAndValuesRef);
     155
     156   MODE: {
     157     if ($Mode =~ /^ContainsNonElementalData$/i) {
     158       warn "\nWarning: Ignoring compound record number $CmpdCount with ID $CmpdID: Compound contains atom data corresponding to non-elemental atom symbol(s)...\n\n";
     159       next MODE;
     160     }
     161
     162     if ($Mode =~ /^ContainsNoElementalData$/i) {
     163       warn "\nWarning: Ignoring compound record number $CmpdCount with ID $CmpdID: Compound contains no atom data...\n\n";
     164       next MODE;
     165     }
     166
     167     if ($Mode =~ /^FingerprintsGenerationFailed$/i) {
     168       warn "\nWarning: Ignoring compound record number $CmpdCount with ID $CmpdID: Fingerprints generation didn't succeed...\n\n";
     169       next MODE;
     170     }
     171     warn "\nWarning: Ignoring compound record number $CmpdCount with ID $CmpdID: Fingerprints generation didn't succeed...\n\n";
     172   }
     173 }
     174
     175 # Check and filter compounds....
     176 #
     177 sub CheckAndFilterCompound {
     178   my($CmpdCount, $Molecule) = @_;
     179   my($ElementCount, $NonElementCount);
     180
     181   ($ElementCount, $NonElementCount) = $Molecule->GetNumOfElementsAndNonElements();
     182
     183   if ($NonElementCount) {
     184     ProcessIgnoredCompound('ContainsNonElementalData', $CmpdCount, $Molecule);
     185     return 1;
     186   }
     187
     188   if (!$ElementCount) {
     189     ProcessIgnoredCompound('ContainsNoElementalData', $CmpdCount, $Molecule);
     190     return 1;
     191   }
     192
     193   return 0;
     194 }
     195
     196 # Write out compounds fingerprints generation summary statistics...
     197 #
     198 sub WriteFingerprintsGenerationSummaryStatistics {
     199   my($CmpdCount, $IgnoredCmpdCount) = @_;
     200   my($ProcessedCmpdCount);
     201
     202   $ProcessedCmpdCount = $CmpdCount - $IgnoredCmpdCount;
     203
     204   print "\nNumber of compounds: $CmpdCount\n";
     205   print "Number of compounds processed successfully during fingerprints generation: $ProcessedCmpdCount\n";
     206   print "Number of compounds ignored during fingerprints generation: $IgnoredCmpdCount\n";
     207 }
     208
     209 # Open output files...
     210 #
     211 sub SetupAndOpenOutputFiles {
     212   my($FileIndex) = @_;
     213   my($NewFPSDFile, $NewFPFile, $NewFPTextFile, $NewFPSDFileIO, $NewFPTextFileIO, $NewFPFileIO, %FingerprintsFileIOParams);
     214
     215   ($NewFPSDFileIO, $NewFPTextFileIO, $NewFPFileIO) = (undef) x 3;
     216
     217   # Setup common parameters for fingerprints file IO objects...
     218   #
     219   %FingerprintsFileIOParams = ('Mode' => 'Write', 'Overwrite' => $OptionsInfo{OverwriteFiles}, 'FingerprintsStringMode' => 'FingerprintsVectorString', 'VectorStringFormat' => $OptionsInfo{VectorStringFormat});
     220
     221   if ($OptionsInfo{SDOutput}) {
     222     $NewFPSDFile = $SDFilesInfo{SDOutFileNames}[$FileIndex];
     223     print "Generating SD file $NewFPSDFile...\n";
     224     $NewFPSDFileIO = new FileIO::FingerprintsSDFileIO('Name' => $NewFPSDFile, %FingerprintsFileIOParams, 'FingerprintsFieldLabel' => $OptionsInfo{FingerprintsLabel});
     225     $NewFPSDFileIO->Open();
     226   }
     227
     228   if ($OptionsInfo{FPOutput}) {
     229     $NewFPFile = $SDFilesInfo{FPOutFileNames}[$FileIndex];
     230     print "Generating FP file $NewFPFile...\n";
     231     $NewFPFileIO = new FileIO::FingerprintsFPFileIO('Name' => $NewFPFile, %FingerprintsFileIOParams);
     232     $NewFPFileIO->Open();
     233   }
     234
     235   if ($OptionsInfo{TextOutput}) {
     236     my($ColLabelsRef);
     237
     238     $NewFPTextFile = $SDFilesInfo{TextOutFileNames}[$FileIndex];
     239     $ColLabelsRef = SetupFPTextFileCoulmnLabels($FileIndex);
     240
     241     print "Generating text file $NewFPTextFile...\n";
     242     $NewFPTextFileIO = new FileIO::FingerprintsTextFileIO('Name' => $NewFPTextFile, %FingerprintsFileIOParams, 'DataColLabels' => $ColLabelsRef, 'OutDelim' => $OptionsInfo{OutDelim}, 'OutQuote' => $OptionsInfo{OutQuote});
     243     $NewFPTextFileIO->Open();
     244   }
     245
     246   return ($NewFPSDFileIO, $NewFPTextFileIO, $NewFPFileIO);
     247 }
     248
     249 # Write fingerpritns and other data to appropriate output files...
     250 #
     251 sub WriteDataToOutputFiles {
     252   my($FileIndex, $CmpdCount, $Molecule, $TopologicalAtomTripletsFingerprints, $NewFPSDFileIO, $NewFPTextFileIO, $NewFPFileIO) = @_;
     253   my($DataFieldLabelAndValuesRef);
     254
     255   $DataFieldLabelAndValuesRef = undef;
     256   if ($NewFPTextFileIO || $NewFPFileIO) {
     257     $DataFieldLabelAndValuesRef = $Molecule->GetDataFieldLabelAndValues();
     258   }
     259
     260   if ($NewFPSDFileIO) {
     261     my($CmpdString);
     262
     263     $CmpdString = $Molecule->GetInputMoleculeString();
     264     $NewFPSDFileIO->WriteFingerprints($TopologicalAtomTripletsFingerprints, $CmpdString);
     265   }
     266
     267   if ($NewFPTextFileIO) {
     268     my($ColValuesRef);
     269
     270     $ColValuesRef = SetupFPTextFileCoulmnValues($FileIndex, $CmpdCount, $Molecule, $DataFieldLabelAndValuesRef);
     271     $NewFPTextFileIO->WriteFingerprints($TopologicalAtomTripletsFingerprints, $ColValuesRef);
     272   }
     273
     274   if ($NewFPFileIO) {
     275     my($CompoundID);
     276
     277     $CompoundID = SetupCmpdIDForOutputFiles($CmpdCount, $Molecule, $DataFieldLabelAndValuesRef);
     278     $NewFPFileIO->WriteFingerprints($TopologicalAtomTripletsFingerprints, $CompoundID);
     279   }
     280 }
     281
     282 # Generate approriate column labels for FPText output file...
     283 #
     284 sub SetupFPTextFileCoulmnLabels {
     285   my($FileIndex) = @_;
     286   my($Line, @ColLabels);
     287
     288   @ColLabels = ();
     289   if ($OptionsInfo{DataFieldsMode} =~ /^All$/i) {
     290     push @ColLabels, @{$SDFilesInfo{AllDataFieldsRef}[$FileIndex]};
     291   }
     292   elsif ($OptionsInfo{DataFieldsMode} =~ /^Common$/i) {
     293     push @ColLabels, @{$SDFilesInfo{CommonDataFieldsRef}[$FileIndex]};
     294   }
     295   elsif ($OptionsInfo{DataFieldsMode} =~ /^Specify$/i) {
     296     push @ColLabels, @{$OptionsInfo{SpecifiedDataFields}};
     297   }
     298   elsif ($OptionsInfo{DataFieldsMode} =~ /^CompoundID$/i) {
     299     push @ColLabels, $OptionsInfo{CompoundIDLabel};
     300   }
     301   # Add fingerprints label...
     302   push @ColLabels, $OptionsInfo{FingerprintsLabel};
     303
     304   return \@ColLabels;
     305 }
     306
     307 # Generate column values FPText output file..
     308 #
     309 sub SetupFPTextFileCoulmnValues {
     310   my($FileIndex, $CmpdCount, $Molecule, $DataFieldLabelAndValuesRef) = @_;
     311   my(@ColValues);
     312
     313   @ColValues = ();
     314   if ($OptionsInfo{DataFieldsMode} =~ /^CompoundID$/i) {
     315     push @ColValues, SetupCmpdIDForOutputFiles($CmpdCount, $Molecule, $DataFieldLabelAndValuesRef);
     316   }
     317   elsif ($OptionsInfo{DataFieldsMode} =~ /^All$/i) {
     318     @ColValues = map { exists $DataFieldLabelAndValuesRef->{$_} ? $DataFieldLabelAndValuesRef->{$_} : ''} @{$SDFilesInfo{AllDataFieldsRef}[$FileIndex]};
     319   }
     320   elsif ($OptionsInfo{DataFieldsMode} =~ /^Common$/i) {
     321     @ColValues = map { exists $DataFieldLabelAndValuesRef->{$_} ? $DataFieldLabelAndValuesRef->{$_} : ''} @{$SDFilesInfo{CommonDataFieldsRef}[$FileIndex]};
     322   }
     323   elsif ($OptionsInfo{DataFieldsMode} =~ /^Specify$/i) {
     324     @ColValues = map { exists $DataFieldLabelAndValuesRef->{$_} ? $DataFieldLabelAndValuesRef->{$_} : ''} @{$OptionsInfo{SpecifiedDataFields}};
     325   }
     326
     327   return \@ColValues;
     328 }
     329
     330 # Generate compound ID for FP and FPText output files..
     331 #
     332 sub SetupCmpdIDForOutputFiles {
     333   my($CmpdCount, $Molecule, $DataFieldLabelAndValuesRef) = @_;
     334   my($CmpdID);
     335
     336   $CmpdID = '';
     337   if ($OptionsInfo{CompoundIDMode} =~ /^MolNameOrLabelPrefix$/i) {
     338     my($MolName);
     339     $MolName = $Molecule->GetName();
     340     $CmpdID = $MolName ? $MolName : "$OptionsInfo{CompoundID}${CmpdCount}";
     341   }
     342   elsif ($OptionsInfo{CompoundIDMode} =~ /^LabelPrefix$/i) {
     343     $CmpdID = "$OptionsInfo{CompoundID}${CmpdCount}";
     344   }
     345   elsif ($OptionsInfo{CompoundIDMode} =~ /^DataField$/i) {
     346     my($SpecifiedDataField);
     347     $SpecifiedDataField = $OptionsInfo{CompoundID};
     348     $CmpdID = exists $DataFieldLabelAndValuesRef->{$SpecifiedDataField} ? $DataFieldLabelAndValuesRef->{$SpecifiedDataField} : '';
     349   }
     350   elsif ($OptionsInfo{CompoundIDMode} =~ /^MolName$/i) {
     351     $CmpdID = $Molecule->GetName();
     352   }
     353   return $CmpdID;
     354 }
     355
     356 # Generate fingerprints for molecule...
     357 #
     358 sub GenerateMoleculeFingerprints {
     359   my($Molecule) = @_;
     360   my($TopologicalAtomTripletsFingerprints);
     361
     362   if ($OptionsInfo{KeepLargestComponent}) {
     363     $Molecule->KeepLargestComponent();
     364   }
     365   if (!$Molecule->DetectRings()) {
     366     return undef;
     367   }
     368   $Molecule->SetAromaticityModel($OptionsInfo{AromaticityModel});
     369   $Molecule->DetectAromaticity();
     370
     371   $TopologicalAtomTripletsFingerprints = new Fingerprints::TopologicalAtomTripletsFingerprints('Molecule' => $Molecule, 'MinDistance' => $OptionsInfo{MinDistance},  'MaxDistance' => $OptionsInfo{MaxDistance}, 'UseTriangleInequality' => $OptionsInfo{UseTriangleInequality}, 'AtomIdentifierType' => $OptionsInfo{AtomIdentifierType});
     372   SetAtomIdentifierTypeValuesToUse($TopologicalAtomTripletsFingerprints);
     373
     374   # Generate fingerprints...
     375   $TopologicalAtomTripletsFingerprints->GenerateFingerprints();
     376
     377   # Make sure fingerprints generation is successful...
     378   if (!$TopologicalAtomTripletsFingerprints->IsFingerprintsGenerationSuccessful()) {
     379     return undef;
     380   }
     381
     382   return $TopologicalAtomTripletsFingerprints;
     383 }
     384
     385 # Set atom identifier type to use for generating fingerprints...
     386 #
     387 sub SetAtomIdentifierTypeValuesToUse {
     388   my($TopologicalAtomTripletsFingerprints) = @_;
     389
     390   if ($OptionsInfo{AtomIdentifierType} =~ /^AtomicInvariantsAtomTypes$/i) {
     391     $TopologicalAtomTripletsFingerprints->SetAtomicInvariantsToUse(\@{$OptionsInfo{AtomicInvariantsToUse}});
     392   }
     393   elsif ($OptionsInfo{AtomIdentifierType} =~ /^FunctionalClassAtomTypes$/i) {
     394     $TopologicalAtomTripletsFingerprints->SetFunctionalClassesToUse(\@{$OptionsInfo{FunctionalClassesToUse}});
     395   }
     396   elsif ($OptionsInfo{AtomIdentifierType} =~ /^(DREIDINGAtomTypes|EStateAtomTypes|MMFF94AtomTypes|SLogPAtomTypes|SYBYLAtomTypes|TPSAAtomTypes|UFFAtomTypes)$/i) {
     397     # Nothing to do for now...
     398   }
     399   else {
     400     die "Error: The value specified, $Options{atomidentifiertype}, for option \"-a, --AtomIdentifierType\" is not valid. Supported atom identifier types in current release of MayaChemTools: AtomicInvariantsAtomTypes, DREIDINGAtomTypes, EStateAtomTypes, FunctionalClassAtomTypes, MMFF94AtomTypes, SLogPAtomTypes, SYBYLAtomTypes, TPSAAtomTypes, UFFAtomTypes\n";
     401   }
     402 }
     403
     404 # Retrieve information about SD files...
     405 #
     406 sub RetrieveSDFilesInfo {
     407   my($SDFile, $Index, $FileDir, $FileExt, $FileName, $OutFileRoot, $TextOutFileExt, $SDOutFileExt, $FPOutFileExt, $NewSDFileName, $NewFPFileName, $NewTextFileName, $CheckDataField, $CollectDataFields, $AllDataFieldsRef, $CommonDataFieldsRef);
     408
     409   %SDFilesInfo = ();
     410   @{$SDFilesInfo{FileOkay}} = ();
     411   @{$SDFilesInfo{OutFileRoot}} = ();
     412   @{$SDFilesInfo{SDOutFileNames}} = ();
     413   @{$SDFilesInfo{FPOutFileNames}} = ();
     414   @{$SDFilesInfo{TextOutFileNames}} = ();
     415   @{$SDFilesInfo{AllDataFieldsRef}} = ();
     416   @{$SDFilesInfo{CommonDataFieldsRef}} = ();
     417
     418   $CheckDataField = ($OptionsInfo{TextOutput} && ($OptionsInfo{DataFieldsMode} =~ /^CompoundID$/i) && ($OptionsInfo{CompoundIDMode} =~ /^DataField$/i)) ? 1 : 0;
     419   $CollectDataFields = ($OptionsInfo{TextOutput} && ($OptionsInfo{DataFieldsMode} =~ /^(All|Common)$/i)) ? 1 : 0;
     420
     421   FILELIST: for $Index (0 .. $#SDFilesList) {
     422     $SDFile = $SDFilesList[$Index];
     423
     424     $SDFilesInfo{FileOkay}[$Index] = 0;
     425     $SDFilesInfo{OutFileRoot}[$Index] = '';
     426     $SDFilesInfo{SDOutFileNames}[$Index] = '';
     427     $SDFilesInfo{FPOutFileNames}[$Index] = '';
     428     $SDFilesInfo{TextOutFileNames}[$Index] = '';
     429
     430     $SDFile = $SDFilesList[$Index];
     431     if (!(-e $SDFile)) {
     432       warn "Warning: Ignoring file $SDFile: It doesn't exist\n";
     433       next FILELIST;
     434     }
     435     if (!CheckFileType($SDFile, "sd sdf")) {
     436       warn "Warning: Ignoring file $SDFile: It's not a SD file\n";
     437       next FILELIST;
     438     }
     439
     440     if ($CheckDataField) {
     441       # Make sure data field exists in SD file..
     442       my($CmpdString, $SpecifiedDataField, @CmpdLines, %DataFieldValues);
     443
     444       @CmpdLines = ();
     445       open SDFILE, "$SDFile" or die "Error: Couldn't open $SDFile: $! \n";
     446       $CmpdString = ReadCmpdString(\*SDFILE);
     447       close SDFILE;
     448       @CmpdLines = split "\n", $CmpdString;
     449       %DataFieldValues = GetCmpdDataHeaderLabelsAndValues(\@CmpdLines);
     450       $SpecifiedDataField = $OptionsInfo{CompoundID};
     451       if (!exists $DataFieldValues{$SpecifiedDataField}) {
     452         warn "Warning: Ignoring file $SDFile: Data field value, $SpecifiedDataField, using  \"--CompoundID\" option in \"DataField\" \"--CompoundIDMode\" doesn't exist\n";
     453         next FILELIST;
     454       }
     455     }
     456
     457     $AllDataFieldsRef = '';
     458     $CommonDataFieldsRef = '';
     459     if ($CollectDataFields) {
     460       my($CmpdCount);
     461       open SDFILE, "$SDFile" or die "Error: Couldn't open $SDFile: $! \n";
     462       ($CmpdCount, $AllDataFieldsRef, $CommonDataFieldsRef) = GetAllAndCommonCmpdDataHeaderLabels(\*SDFILE);
     463       close SDFILE;
     464     }
     465
     466     # Setup output file names...
     467     $FileDir = ""; $FileName = ""; $FileExt = "";
     468     ($FileDir, $FileName, $FileExt) = ParseFileName($SDFile);
     469
     470     $TextOutFileExt = "csv";
     471     if ($Options{outdelim} =~ /^tab$/i) {
     472       $TextOutFileExt = "tsv";
     473     }
     474     $SDOutFileExt = $FileExt;
     475     $FPOutFileExt = "fpf";
     476
     477     if ($OptionsInfo{OutFileRoot} && (@SDFilesList == 1)) {
     478       my ($RootFileDir, $RootFileName, $RootFileExt) = ParseFileName($OptionsInfo{OutFileRoot});
     479       if ($RootFileName && $RootFileExt) {
     480         $FileName = $RootFileName;
     481       }
     482       else {
     483         $FileName = $OptionsInfo{OutFileRoot};
     484       }
     485       $OutFileRoot = $FileName;
     486     }
     487     else {
     488       $OutFileRoot = "${FileName}TopologicalAtomTripletsFP";
     489     }
     490
     491     $NewSDFileName = "${OutFileRoot}.${SDOutFileExt}";
     492     $NewFPFileName = "${OutFileRoot}.${FPOutFileExt}";
     493     $NewTextFileName = "${OutFileRoot}.${TextOutFileExt}";
     494
     495     if ($OptionsInfo{SDOutput}) {
     496       if ($SDFile =~ /$NewSDFileName/i) {
     497         warn "Warning: Ignoring input file $SDFile: Same output, $NewSDFileName, and input file names.\n";
     498         print "Specify a different name using \"-r --root\" option or use default name.\n";
     499         next FILELIST;
     500       }
     501     }
     502
     503     if (!$OptionsInfo{OverwriteFiles}) {
     504       # Check SD and text outout files...
     505       if ($OptionsInfo{SDOutput}) {
     506         if (-e $NewSDFileName) {
     507           warn "Warning: Ignoring file $SDFile: The file $NewSDFileName already exists\n";
     508           next FILELIST;
     509         }
     510       }
     511       if ($OptionsInfo{FPOutput}) {
     512         if (-e $NewFPFileName) {
     513           warn "Warning: Ignoring file $SDFile: The file $NewFPFileName already exists\n";
     514           next FILELIST;
     515         }
     516       }
     517       if ($OptionsInfo{TextOutput}) {
     518         if (-e $NewTextFileName) {
     519           warn "Warning: Ignoring file $SDFile: The file $NewTextFileName already exists\n";
     520           next FILELIST;
     521         }
     522       }
     523     }
     524
     525     $SDFilesInfo{FileOkay}[$Index] = 1;
     526
     527     $SDFilesInfo{OutFileRoot}[$Index] = $OutFileRoot;
     528     $SDFilesInfo{SDOutFileNames}[$Index] = $NewSDFileName;
     529     $SDFilesInfo{FPOutFileNames}[$Index] = $NewFPFileName;
     530     $SDFilesInfo{TextOutFileNames}[$Index] = $NewTextFileName;
     531
     532     $SDFilesInfo{AllDataFieldsRef}[$Index] = $AllDataFieldsRef;
     533     $SDFilesInfo{CommonDataFieldsRef}[$Index] = $CommonDataFieldsRef;
     534   }
     535 }
     536
     537 # Process option values...
     538 sub ProcessOptions {
     539   %OptionsInfo = ();
     540
     541   ProcessAtomIdentifierTypeOptions();
     542
     543   $OptionsInfo{AromaticityModel} = $Options{aromaticitymodel};
     544
     545   $OptionsInfo{CompoundIDMode} = $Options{compoundidmode};
     546   $OptionsInfo{CompoundIDLabel} = $Options{compoundidlabel};
     547   $OptionsInfo{DataFieldsMode} = $Options{datafieldsmode};
     548
     549   my(@SpecifiedDataFields);
     550   @SpecifiedDataFields = ();
     551
     552   @{$OptionsInfo{SpecifiedDataFields}} = ();
     553   $OptionsInfo{CompoundID} = '';
     554
     555   if ($Options{datafieldsmode} =~ /^CompoundID$/i) {
     556     if ($Options{compoundidmode} =~ /^DataField$/i) {
     557       if (!$Options{compoundid}) {
     558         die "Error: You must specify a value for \"--CompoundID\" option in \"DataField\" \"--CompoundIDMode\". \n";
     559       }
     560       $OptionsInfo{CompoundID} = $Options{compoundid};
     561     }
     562     elsif ($Options{compoundidmode} =~ /^(LabelPrefix|MolNameOrLabelPrefix)$/i) {
     563       $OptionsInfo{CompoundID} = $Options{compoundid} ? $Options{compoundid} : 'Cmpd';
     564     }
     565   }
     566   elsif ($Options{datafieldsmode} =~ /^Specify$/i) {
     567     if (!$Options{datafields}) {
     568       die "Error: You must specify a value for \"--DataFields\" option in \"Specify\" \"-d, --DataFieldsMode\". \n";
     569     }
     570     @SpecifiedDataFields = split /\,/, $Options{datafields};
     571     push @{$OptionsInfo{SpecifiedDataFields}}, @SpecifiedDataFields;
     572   }
     573
     574   $OptionsInfo{Filter} = ($Options{filter} =~ /^Yes$/i) ? 1 : 0;
     575
     576   $OptionsInfo{FingerprintsLabel} = $Options{fingerprintslabel} ? $Options{fingerprintslabel} : 'TopologicalAtomTripletsFingerprints';
     577
     578   $OptionsInfo{KeepLargestComponent} = ($Options{keeplargestcomponent} =~ /^Yes$/i) ? 1 : 0;
     579
     580   $OptionsInfo{MinDistance} = $Options{mindistance};
     581   $OptionsInfo{MaxDistance} = $Options{maxdistance};
     582
     583   $OptionsInfo{Output} = $Options{output};
     584   $OptionsInfo{SDOutput} = ($Options{output} =~ /^(SD|All)$/i) ? 1 : 0;
     585   $OptionsInfo{FPOutput} = ($Options{output} =~ /^(FP|All)$/i) ? 1 : 0;
     586   $OptionsInfo{TextOutput} = ($Options{output} =~ /^(Text|All)$/i) ? 1 : 0;
     587
     588   $OptionsInfo{OutDelim} = $Options{outdelim};
     589   $OptionsInfo{OutQuote} = ($Options{quote} =~ /^Yes$/i) ? 1 : 0;
     590
     591   $OptionsInfo{OverwriteFiles} = $Options{overwrite} ? 1 : 0;
     592   $OptionsInfo{OutFileRoot} = $Options{root} ? $Options{root} : 0;
     593
     594   $OptionsInfo{UseTriangleInequality} = ($Options{usetriangleinequality} =~ /^Yes$/i) ? 1 : 0;
     595
     596   $OptionsInfo{VectorStringFormat} = $Options{vectorstringformat};
     597 }
     598
     599 # Process atom identifier type and related options...
     600 #
     601 sub ProcessAtomIdentifierTypeOptions {
     602
     603   $OptionsInfo{AtomIdentifierType} = $Options{atomidentifiertype};
     604
     605   if ($Options{atomidentifiertype} =~ /^AtomicInvariantsAtomTypes$/i) {
     606     ProcessAtomicInvariantsToUseOption();
     607   }
     608   elsif ($Options{atomidentifiertype} =~ /^FunctionalClassAtomTypes$/i) {
     609     ProcessFunctionalClassesToUse();
     610   }
     611   elsif ($OptionsInfo{AtomIdentifierType} =~ /^(DREIDINGAtomTypes|EStateAtomTypes|MMFF94AtomTypes|SLogPAtomTypes|SYBYLAtomTypes|TPSAAtomTypes|UFFAtomTypes)$/i) {
     612     # Nothing to do for now...
     613   }
     614   else {
     615     die "Error: The value specified, $Options{atomidentifiertype}, for option \"-a, --AtomIdentifierType\" is not valid. Supported atom identifier types in current release of MayaChemTools: AtomicInvariantsAtomTypes, DREIDINGAtomTypes, EStateAtomTypes, FunctionalClassAtomTypes, MMFF94AtomTypes, SLogPAtomTypes, SYBYLAtomTypes, TPSAAtomTypes, UFFAtomTypes\n";
     616   }
     617 }
     618
     619 # Process specified atomic invariants to use...
     620 #
     621 sub ProcessAtomicInvariantsToUseOption {
     622   my($AtomicInvariant, $AtomSymbolSpecified, @AtomicInvariantsWords);
     623
     624   @{$OptionsInfo{AtomicInvariantsToUse}} = ();
     625   if (IsEmpty($Options{atomicinvariantstouse})) {
     626     die "Error: Atomic invariants value specified using \"--AtomicInvariantsToUse\" option is empty\n";
     627   }
     628   $AtomSymbolSpecified = 0;
     629   @AtomicInvariantsWords = split /\,/, $Options{atomicinvariantstouse};
     630   for $AtomicInvariant (@AtomicInvariantsWords) {
     631     if (!AtomTypes::AtomicInvariantsAtomTypes::IsAtomicInvariantAvailable($AtomicInvariant)) {
     632       die "Error: Atomic invariant specified, $AtomicInvariant, using \"--AtomicInvariantsToUse\" option is not valid...\n ";
     633     }
     634     if ($AtomicInvariant =~ /^(AS|AtomSymbol)$/i) {
     635       $AtomSymbolSpecified = 1;
     636     }
     637     push @{$OptionsInfo{AtomicInvariantsToUse}}, $AtomicInvariant;
     638   }
     639   if (!$AtomSymbolSpecified) {
     640     die "Error: Atomic invariant, AS or AtomSymbol, must be specified as using \"--AtomicInvariantsToUse\" option...\n ";
     641   }
     642 }
     643
     644 # Process specified functional classes invariants to use...
     645 #
     646 sub ProcessFunctionalClassesToUse {
     647   my($FunctionalClass, @FunctionalClassesToUseWords);
     648
     649   @{$OptionsInfo{FunctionalClassesToUse}} = ();
     650   if (IsEmpty($Options{functionalclassestouse})) {
     651     die "Error: Functional classes value specified using \"--FunctionalClassesToUse\" option is empty\n";
     652   }
     653   @FunctionalClassesToUseWords = split /\,/, $Options{functionalclassestouse};
     654   for $FunctionalClass (@FunctionalClassesToUseWords) {
     655     if (!AtomTypes::FunctionalClassAtomTypes::IsFunctionalClassAvailable($FunctionalClass)) {
     656       die "Error: Functional class specified, $FunctionalClass, using \"--FunctionalClassesToUse\" option is not valid...\n ";
     657     }
     658     push @{$OptionsInfo{FunctionalClassesToUse}}, $FunctionalClass;
     659   }
     660 }
     661
     662 # Setup script usage  and retrieve command line arguments specified using various options...
     663 sub SetupScriptUsage {
     664
     665   # Retrieve all the options...
     666   %Options = ();
     667
     668   $Options{aromaticitymodel} = 'MayaChemToolsAromaticityModel';
     669
     670   $Options{atomidentifiertype} = 'AtomicInvariantsAtomTypes';
     671   $Options{atomicinvariantstouse} = 'AS,X,BO,H,FC';
     672
     673   $Options{functionalclassestouse} = 'HBD,HBA,PI,NI,Ar,Hal';
     674
     675   $Options{compoundidmode} = 'LabelPrefix';
     676   $Options{compoundidlabel} = 'CompoundID';
     677   $Options{datafieldsmode} = 'CompoundID';
     678
     679   $Options{filter} = 'Yes';
     680
     681   $Options{keeplargestcomponent} = 'Yes';
     682
     683   $Options{mindistance} = 1;
     684   $Options{maxdistance} = 10;
     685
     686   $Options{output} = 'text';
     687   $Options{outdelim} = 'comma';
     688   $Options{quote} = 'yes';
     689
     690   $Options{usetriangleinequality} = 'No';
     691
     692   $Options{vectorstringformat} = 'IDsAndValuesString';
     693
     694   if (!GetOptions(\%Options, "aromaticitymodel=s", "atomidentifiertype|a=s", "atomicinvariantstouse=s", "functionalclassestouse=s", "compoundid=s", "compoundidlabel=s", "compoundidmode=s", "datafields=s", "datafieldsmode|d=s", "filter|f=s", "fingerprintslabel=s",  "help|h", "keeplargestcomponent|k=s",  "mindistance=s", "maxdistance=s", "outdelim=s", "output=s", "overwrite|o", "quote|q=s", "root|r=s", , "usetriangleinequality|u=s", "vectorstringformat|v=s", "workingdir|w=s")) {
     695     die "\nTo get a list of valid options and their values, use \"$ScriptName -h\" or\n\"perl -S $ScriptName -h\" command and try again...\n";
     696   }
     697   if ($Options{workingdir}) {
     698     if (! -d $Options{workingdir}) {
     699       die "Error: The value specified, $Options{workingdir}, for option \"-w --workingdir\" is not a directory name.\n";
     700     }
     701     chdir $Options{workingdir} or die "Error: Couldn't chdir $Options{workingdir}: $! \n";
     702   }
     703   if (!Molecule::IsSupportedAromaticityModel($Options{aromaticitymodel})) {
     704     my(@SupportedModels) = Molecule::GetSupportedAromaticityModels();
     705     die "Error: The value specified, $Options{aromaticitymodel}, for option \"--AromaticityModel\" is not valid. Supported aromaticity models in current release of MayaChemTools: @SupportedModels\n";
     706   }
     707   if ($Options{atomidentifiertype} !~ /^(AtomicInvariantsAtomTypes|DREIDINGAtomTypes|EStateAtomTypes|FunctionalClassAtomTypes|MMFF94AtomTypes|SLogPAtomTypes|SYBYLAtomTypes|TPSAAtomTypes|UFFAtomTypes)$/i) {
     708     die "Error: The value specified, $Options{atomidentifiertype}, for option \"-a, --AtomIdentifierType\" is not valid. Supported atom identifier types in current release of MayaChemTools: AtomicInvariantsAtomTypes, DREIDINGAtomTypes, EStateAtomTypes, FunctionalClassAtomTypes, MMFF94AtomTypes, SLogPAtomTypes, SYBYLAtomTypes, TPSAAtomTypes, UFFAtomTypes\n";
     709   }
     710   if ($Options{compoundidmode} !~ /^(DataField|MolName|LabelPrefix|MolNameOrLabelPrefix)$/i) {
     711     die "Error: The value specified, $Options{compoundidmode}, for option \"--CompoundIDMode\" is not valid. Allowed values: DataField, MolName, LabelPrefix or MolNameOrLabelPrefix\n";
     712   }
     713   if ($Options{datafieldsmode} !~ /^(All|Common|Specify|CompoundID)$/i) {
     714     die "Error: The value specified, $Options{datafieldsmode}, for option \"-d, --DataFieldsMode\" is not valid. Allowed values: All, Common, Specify or CompoundID\n";
     715   }
     716   if ($Options{filter} !~ /^(Yes|No)$/i) {
     717     die "Error: The value specified, $Options{filter}, for option \"-f, --Filter\" is not valid. Allowed values: Yes or No\n";
     718   }
     719   if ($Options{keeplargestcomponent} !~ /^(Yes|No)$/i) {
     720     die "Error: The value specified, $Options{keeplargestcomponent}, for option \"-k, --KeepLargestComponent\" is not valid. Allowed values: Yes or No\n";
     721   }
     722   if (!IsPositiveInteger($Options{mindistance})) {
     723     die "Error: The value specified, $Options{mindistance}, for option \"--MinDistance\" is not valid. Allowed values: > 0 \n";
     724   }
     725   if (!IsPositiveInteger($Options{maxdistance})) {
     726     die "Error: The value specified, $Options{maxdistance}, for option \"--MaxDistance\" is not valid. Allowed values: > 0 \n";
     727   }
     728   if ($Options{mindistance} > $Options{maxdistance}) {
     729     die "Error: The value specified, specified, $Options{mindistance}, for option \"--MinDistance\" must be less than the value specified, $Options{maxdistance}, for option \"--MaxDistance\" \n";
     730   }
     731   if ($Options{output} !~ /^(SD|FP|text|all)$/i) {
     732     die "Error: The value specified, $Options{output}, for option \"--output\" is not valid. Allowed values: SD, FP, text, or all\n";
     733   }
     734   if ($Options{outdelim} !~ /^(comma|semicolon|tab)$/i) {
     735     die "Error: The value specified, $Options{outdelim}, for option \"--outdelim\" is not valid. Allowed values: comma, tab, or semicolon\n";
     736   }
     737   if ($Options{quote} !~ /^(Yes|No)$/i) {
     738     die "Error: The value specified, $Options{quote}, for option \"-q --quote\" is not valid. Allowed values: Yes or No\n";
     739   }
     740   if ($Options{outdelim} =~ /semicolon/i && $Options{quote} =~ /^No$/i) {
     741     die "Error: The value specified, $Options{quote}, for option \"-q --quote\" is not allowed with, semicolon value of \"--outdelim\" option: Fingerprints string use semicolon as delimiter for various data fields and must be quoted.\n";
     742   }
     743   if ($Options{usetriangleinequality} !~ /^(Yes|No)$/i) {
     744     die "Error: The value specified, $Options{usetriangleinequality}, for option \"-u, --UseTriangleInequality\" is not valid. Allowed values: Yes or No\n";
     745   }
     746   if ($Options{vectorstringformat} !~ /^(IDsAndValuesString|IDsAndValuesPairsString|ValuesAndIDsString|ValuesAndIDsPairsString)$/i) {
     747     die "Error: The value specified, $Options{vectorstringformat}, for option \"-v, --VectorStringFormat\" is not valid. Allowed values: IDsAndValuesString, IDsAndValuesPairsString, ValuesAndIDsString or ValuesAndIDsPairsString\n";
     748   }
     749 }
     750