This module generates a three-dimensional molecular structure from a connection table, such as that obtained by a 2D representation of the molecule or from a SMILES string.
NOTE: this module is still at a very early stage of development so it has important limitations. 1) It doesn't handle rings or stereochemistry yet! 2) The bond lengths and atoms are very approximate as they don't really account for different elements. 3) Only the sp3, sp2, and sp hybridizations are supported.
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 1.00
Chemistry::Mol 0.33
Chemistry::InternalCoords 0.18
Chemistry::Ring 0.18
Chemistry::Pattern 0.25
Chemistry::File::SMILES 0.43
Chemistry::File::SMARTS 0.21
COPYRIGHT AND LICENSE
Copyright (C) 2005 Ivan Tubert-Brohman <itub@cpan.org>
This library is free software; you can redistribute it and/or modify it under the same terms as Perl itself.