NAME

Chemistry::File::SDF - MDL Structure Data File reader

SYNOPSIS

use Chemistry::File::SDF;

my @mols = Chemistry::Mol->read('myfile.sdf');

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

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 prefixed by "sdf/", 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.

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.

AUTHOR

Ivan Tubert-Brohman <itub@cpan.org>