| Chemistry::OpenSMILES(3pm) | User Contributed Perl Documentation | Chemistry::OpenSMILES(3pm) |
Chemistry::OpenSMILES - OpenSMILES format reader and writer
use Chemistry::OpenSMILES::Parser;
my $parser = Chemistry::OpenSMILES::Parser->new;
my @moieties = $parser->parse( 'C#C.c1ccccc1' );
$\ = "\n";
for my $moiety (@moieties) {
# $moiety is a Graph::Undirected object
print scalar $moiety->vertices;
print scalar $moiety->edges;
}
use Chemistry::OpenSMILES::Writer qw(write_SMILES);
print write_SMILES( \@moieties );
Chemistry::OpenSMILES provides support for SMILES chemical identifiers conforming to OpenSMILES v1.0 specification (<http://opensmiles.org/opensmiles.html>).
Chemistry::OpenSMILES::Parser reads in SMILES strings and returns them parsed to arrays of Graph::Undirected objects. Each atom is represented by a hash.
Chemistry::OpenSMILES::Writer performs the inverse operation. Generated SMILES strings are by no means optimal.
Disconnected parts of a compound are represented as separate Graph::Undirected objects. Atoms are represented as vertices, and bonds are represented as edges.
Atoms
Atoms, or vertices of a molecular graph, are represented as hash references:
{
"symbol" => "C",
"isotope" => 13,
"chirality" => "@@",
"hcount" => 3,
"charge" => 1,
"class" => 0,
"number" => 0,
}
Except for "symbol", "class" and "number", all keys of hash are optional. Per OpenSMIILES specification, default values for "hcount" and "class" are 0.
Bonds
Bonds, or edges of a molecular graph, rely completely on Graph::Undirected internal representation. Bond orders other than single ("-", which is also a default) are represented as values of edge attribute "bond". They correspond to the symbols used in OpenSMILES specification.
Element symbols in square brackets are not limited to the ones known to chemistry. Currently any single or two-letter symbol is allowed.
Deprecated charge notations ("--" and "++") are supported.
OpenSMILES specification mandates a strict order of ring bonds and branches:
branched_atom ::= atom ringbond* branch*
Chemistry::OpenSMILES::Parser supports both the mandated, and inverted structure, where ring bonds follow branch descriptions.
Whitespace is not supported yet. SMILES descriptors must be cleaned of it before attempting reading with Chemistry::OpenSMILES::Parser.
The derivation of implicit hydrogen counts for aromatic atoms is not unambiguously defined in the OpenSMILES specification. Thus only aromatic carbon is accounted for as if having valence of 3.
Andrius Merkys, <merkys@cpan.org>
| 2021-03-30 | perl v5.32.1 |