Chemistry/Mol version 0.10 ========================== This toolkit includes basic objects and methods to describe molecules. It consists of several modules: Chemistry::Mol, Chemistry::Atom, Chemistry::Bond, and Chemistry::File. The core methods try not to commit to a particular convention, therefore fields such as the bond type have no intrinsic meaning. Bonds are defined as a list of atoms (typically two) with an arbitrary type. Atoms are defined by a symbol and a Z, and may have 3D coordinates (2D and internal coming soon). CHANGES SINCE VERSION 0.05 - New methods for Chemistry::Mol: atoms, bonds, by_id, atoms_by_name - New methods for Chemistry::Atom: distance - New methods for Chemistry::Obj: del_attr - New subroutines for Chemistry::Mol: read_mol, register_type - New class method for Mol, Atom, and Bond: reset_id INCOMPATIBLE CHANGES SINCE VERSION 0.06 - Changed File I/O API. It should be more stable now, but it's certainly not frozen yet. - Chemistry::Mol->atoms() and bonds() now use 1-based indexing instead of zero-based. - Now Chemistry::Obj overloads cmp instead of ==. Note that this overloading behavior was undocumented, so it shouldn't cause a problem. INSTALLATION To install this module type the following: perl Makefile.PL make make test make install DEPENDENCIES This module requires these other modules and libraries: - Math::VectorReal COPYRIGHT AND LICENCE Copyright (C) 2003 Ivan Tubert This library is free software; you can redistribute it and/or modify it under the same terms as Perl itself.