NAME Chemistry::MolecularMass - Perl extension for calculating molecular mass of a chemical compound given its chemical formula. VERSION 0.1 AUTHOR AND COPYRIGHT Copyright (C) 2000, Maksim A. Khrapov maksim@recursivemind.com http://www.recursivemind.com This program is distributed under Perl Artistic Lisence. No warranty. Use at your own risk. SYNOPSIS use Chemistry::MolecularMass; my $mm = new Chemistry::MolecularMass; my $mass = $mm->calc_mass("C2H5OH"); print $mass if defined($mass); my %default_macros = $mm->all_macros; $mm->add_macros("Ts" => "CH3C6H4SO2", "Bs" => "BrC6H4SO2"); $mass = $mm->calc_mass("TsOEt"); $mass = $mm->calc_mass("{[(CH3)3Si]2N}2CHCH2"); ### if you are an organic chemist, you might want to do this: $mm->add_macros("Pr" => "C3H7", "Ac" => "CH3COO"); my %elements = $mm->all_elements; $mm->replace_elements("Na" => 24.00, "Cl" => 37.00); $mass = $mm->calc_mass("NaCl"); DESCRIPTION Chemistry::MolecularMass is an Object Oriented Perl module for calculating molcular mass of chemical compounds implemented with Perl and C. Molecular masses of elements stored in the module follow recommendations of IUPAC (1995). The module includes elements from H(1) through Uuu(113) and isotopes of hydrogen: deuterium and tritium. The module also allows a programmer to change the default masses of elements for work with isotopes. It also includes some of the more common chemical abbreviations as macros and allows to add new macros and change the values of old macros. A hash of all macros and a hash of all elements can be returned. Arbitrary element names can be added, they are expected, however, to start with an upper case letter followed by zero or more lower case letters. Macros can be any string of characters. Macros are substituted only once, so a macro should not evaluate to another macro. Legal characters in a formula are: A-Za-z0-9<>{}[]() Spaces are not allowed. Parentheses can be nested arbitrarily deep. Each MolecularMass object has its own hashes of macros and element masses, so modifications made to one MolecularMass object do NOT affect another. The whole thing was programmed with reentrancy in mind, so it should be thread safe as well.