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lib/Chemistry/Reaction.pm  view on Meta::CPAN

$subst substrate into the $prod product, according to the %map mapping
of substrate atoms to product atoms.

=cut

sub new {
  my ($class, $substrate, $product, $mapping, %args) = @_;

  die sprintf(
    "$class substrate and product must coincide on atoms (%s ne %s)\n", 
        $substrate->formula, $product->formula) 
    if $substrate->formula ne $product->formula;

  my $order1 = 0;
  foreach my $bond ($substrate->bonds) {
    $order1 += $bond->order;
  }
  my $order2 = 0;
  foreach my $bond ($product->bonds) {
    $order2 += $bond->order;
  }
  die "$class substrate and product must coincide on total bond order\n"