NAME

Chemistry::File::InChI - InChI identifier reader

SYNOPSIS

use Chemistry::File::InChI;

# read a molecule
my $mol = Chemistry::Mol->parse('InChI=1S/H2N2/c1-2/h1-2H', format => 'inchi');

DESCRIPTION

InChI identifier reader written according to Richard L. Apodaca's InChI grammar. Only formula, /c, /h, /t, /s and /q layers are supported at the moment. Certain InChI concepts do not map into the concepts of Chemistry::Mol, thus they are stored as molecule and atom attributes.

Count multiplier of a molecule is stored in molecule attribute inchi/counts. Stereochemistry setting of 1 or 2 is stored in molecule attribute inchi/stereochemistry. Charges are stored in molecule attribute inchi/charges.

Tetrahedral center setting + or - is stored in atom attribute inchi/chirality.

SOURCE CODE REPOSITORY

https://github.com/perlmol/Chemistry-File-InChI

SEE ALSO

Chemistry::Mol, Chemistry::File

InChI grammar https://github.com/metamolecular/inchi-grammar

AUTHOR

Andrius Merkys <merkys@cpan.org>

COPYRIGHT

Copyright (c) 2022-2026 Andrius Merkys. All rights reserved. This program is free software; you can redistribute it and/or modify it under the same terms as Perl itself.