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SDF(3)		      User Contributed Perl Documentation		SDF(3)

NAME
       Chemistry::File::SDF - MDL Structure Data File reader/writer

SYNOPSIS
	   use Chemistry::File::SDF;

	   # Simple interface (all at once)
	   # read all the molecules in the file
	   my @mols = Chemistry::Mol->read('myfile.sdf');

	   # assuming that the file includes a <PKA> data item...
	   print $mols[0]->attr("sdf/data")->{PKA};

	   # write a bunch of molecules	to an SDF file
	   Chemistry::Mol->write('myfile.sdf', mols => \@mols);

	   # or	write just one molecule
	   $mol->write('myfile.sdf');

	   # Low level interface (one at a time)
	   # create reader
	   my $reader =	Chemistry::Mol->file('myfile.sdf');
	   $reader->open('<');
	   while (my $mol = $reader->read_mol($reader->fh)) {
	       # do something with $mol
	   }

DESCRIPTION
       MDL SDF (V2000) reader.

       This module automatically registers the 'sdf' format with
       Chemistry::Mol.

       The parser returns a list of Chemistry::Mol objects.  SDF data can be
       accessed	by the $mol->attr method. Attribute names are stored as	a hash
       ref at the "sdf/data" attribute,	as shown in the	synopsis. When a data
       item has	a single line in the SDF file, the attribute is	stored as a
       string; when there's more than one line,	they are stored	as an array
       reference. The rest of the information on the line that holds the field
       name is ignored.

       This module is part of the PerlMol project, <http://www.perlmol.org>.

CAVEATS
       Note that by storing the	SDF data as a hash, there can be only one
       field with a given name.	The SDF	format description is not entirely
       clear in	this regard.  Also note	that SDF data field names are
       considered to be	case-sensitive.

VERSION
       0.21

SEE ALSO
       Chemistry::Mol

       The MDL file format specification.
       <http://www.mdl.com/downloads/public/ctfile/ctfile.pdf> or Arthur Dalby
       et al., J. Chem.	Inf. Comput. Sci, 1992,	32, 244-255.

       The PerlMol website <http://www.perlmol.org/>

AUTHOR
       Ivan Tubert-Brohman <itub@cpan.org>

COPYRIGHT
       Copyright (c) 2009 Ivan Tubert-Brohman. All rights reserved. This
       program is free software; you can redistribute it and/or	modify it
       under the same terms as Perl itself.

perl v5.32.0			  2009-05-10				SDF(3)

NAME | SYNOPSIS | DESCRIPTION | CAVEATS | VERSION | SEE ALSO | AUTHOR | COPYRIGHT

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