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1 NAME
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2 MDLMolFileIO
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3
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4 SYNOPSIS
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5 use FileIO::MDLMolFileIO;
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6
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7 use FileIO::MDLMolFileIO qw(:all);
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8
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9 DESCRIPTION
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10 MDLMolFIleIO class provides the following methods:
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11
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12 new, GenerateMoleculeString, IsMDLMolFile, ParseMoleculeString,
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13 ReadMolecule, ReadMoleculeString, WriteMolecule
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14
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15 The following methods can also be used as functions:
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16
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17 GenerateMoleculeString, IsMDLMolFile, ParseMoleculeString
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18
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19 Data specific to MDLMolFileIO class not directly used by Molecule, Atom
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20 and Bond objects - data label/value pairs, atom SteroParity and so on -
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21 is associated to and retrieved from appropriate objects using following
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22 methods:
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23
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24 SetMDL<PropertyName>
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25 GetMDL<PropertyName>.
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26
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27 MDLMolFileIO class is derived from *FileIO* class and uses its methods
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28 to support generic file related functionality.
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29
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30 METHODS
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31 new
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32 $NewMDLMolFileIO = new FileIO::MDLMolFileIO(%NamesAndValues);
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33
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34 Using specified *MDLMolFileIO* property names and values hash, new
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35 method creates a new object and returns a reference to newly created
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36 MDLMolFileIO object.
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37
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38 GenerateMoleculeString
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39 $MoleculeString = $MDLMolFileIO->GenerateMoleculeString($Molecule);
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40 $MoleculeString = FileIO::MDLMolFileIO::GenerateMoleculeString($Molecule);
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41
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42 Returns a MoleculeString in MDLMol format corresponding to
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43 *Molecule*.
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44
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45 IsMDLMolFile
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46 $Status = $MDLMolFileIO->IsMDLMolFile($FileName);
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47 $Status = FileIO::MDLMolFileIO::IsMDLMolFile($FileName);
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48
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49 Returns 1 or 0 based on whether *FileName* is a MDLMol file.
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50
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51 ParseMoleculeString
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52 $Molecule = $MDLMolFileIO->ParseMoleculeString($MoleculeString);
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53 $Molecule = FileIO::MDLMolFileIO::ParseMoleculeString($MoleculeString);
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54
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55 Parses *MoleculeString* and returns a Molecule object.
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56
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57 ReadMolecule
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58 $Molecule = $MDLMolFileIO->ReadMolecule($FileHandle);
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59
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60 Reads data for the compound in a file using already opened
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61 *FileHandle*, creates, and returns a Molecule object.
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62
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63 ReadMoleculeString
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64 $MoleculeString = $MDLMolFileIO->ReadMoleculeString($FileHandle);
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65
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66 Reads data for the compound in a file using already opened
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67 *FileHandle* and returns a MoleculeString corresponding to compound
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68 structure and other associated data.
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69
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70 WriteMolecule
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71 $MDLMolFileIO->WriteMolecule($Molecule);
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72
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73 Writes *Molecule* data to a file in MDLMol format and returns
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74 MDLMolFileIO.
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75
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76 AUTHOR
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77 Manish Sud <msud@san.rr.com>
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78
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79 SEE ALSO
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80 MoleculeFileIO.pm, SDFileIO.pm
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81
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82 COPYRIGHT
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83 Copyright (C) 2015 Manish Sud. All rights reserved.
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84
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85 This file is part of MayaChemTools.
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86
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87 MayaChemTools is free software; you can redistribute it and/or modify it
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88 under the terms of the GNU Lesser General Public License as published by
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89 the Free Software Foundation; either version 3 of the License, or (at
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90 your option) any later version.
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91
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