Appendix - Design and Use of Relational Databases in Chemistry - page 189

Create Or Replace Function cansmiles(text) Returns Text As $EOPERL$
use Chemistry::File ':auto';
#-- return canonicalized version of input smi
my ($smi) = @_;
my $mol = Chemistry::Mol->parse($smi, format => 'smiles');
return $mol->sprintf('%S');
$EOPERL$ Language plperlu;
Create Or Replace Function keksmiles(text) Returns Text As $EOPERL$
use Chemistry::File ':auto';
#-- return kekulized version of input smi
my ($smi) = @_;
my $mol = Chemistry::Mol->parse($smi, format => 'smiles',
kekulize => 1);
return $mol->sprintf('%s');
$EOPERL$ Language plperlu;
Create Or Replace Function smiles_to_molfile(text) Returns Text
As $EOPERL$
use Chemistry::File ':auto';
#--use Chemistry::3DBuilder qw(build_3d);
#-- convert smi to molfile format
my ($smi) = @_;
my $mol = Chemistry::Mol->parse($smi, format => smiles);
#-- compute 3D coords
#--build_3d($mol);
return $mol->print(format => sdf);
$EOPERL$ Language plperlu;
Create Or Replace Function molfile_to_smiles(text) Returns Text
As $EOPERL$
use Chemistry::File ':auto';
my ($smi) = @_;
my $mol = Chemistry::Mol->parse($smi, format => sdf);
return $mol->print(format => smiles);
$EOPERL$ Language plperlu;
Create Or Replace Function matches(text, text) Returns Boolean
As $EOPERL$
use Chemistry::File::SMILES;
use Chemistry::File::SMARTS;
use Chemistry::Ring 'aromatize_mol';