Chemistry::Canonicalize

Chemistry::Canonicalize is a Perl module specifically designed for professionals working in the field of chemistry. The module is responsible for numbering the atoms in a molecule in a unique and specific way. The module can be easily implemented by simply adding the following line of code to any Perl script: use Chemistry::Canonicalize ':all';

Once installed, the module provides a wide range of functions for canonicalizing a molecular structure. The main function, "canonicalize($mol)", is responsible for numbering atoms in a unique way regardless of their input order.

The module also provides information related to the symmetry class and canonical number for each atom within the molecule. A sample usage of these features can be seen in the following code snippet:

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");

Chemistry::Canonicalize's unique algorithm for canonicalization is based on the research conducted by Weininger, et. al. in a 1989 study published in the Journal of Chemical Information and Computer Sciences.

Overall, Chemistry::Canonicalize is a highly reliable and effective tool for professionals working in chemistry who require a fast and efficient way to number atoms in a molecule in a precise and unique way.