Chemistry::Canonicalize Number the atoms in a molecule in a unique way
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Chemistry::Canonicalize Ranking & Summary

Chemistry::Canonicalize Tags

Atom Perl module molecule numbering number atoms

Chemistry::Canonicalize Description

Number the atoms in a molecule in a unique way Chemistry::Canonicalize is a Perl module which numbers the atoms in a molecule in a unique way.SYNOPSIS use Chemistry::Canonicalize ':all'; # $mol is a Chemistry::Mol object canonicalize($mol); print "The canonical number for atom 1 is: ", $mol->atoms(1)->attr("canon/class"); print "The symmetry class for for atom 1 is: ", $mol->atoms(1)->attr("canon/symmetry_class");This module provides functions for "canonicalizing" a molecular structure; that is, to number the atoms in a unique way regardless of the input order.The canonicalization algorithm is based on: Weininger, et. al., J. Chem. Inf. Comp. Sci. 29, 97-101 (1989) Requirements: · Perl

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