Changes for version 0.10
- 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_format
- New class method for Mol, Atom, and Bond: reset_id
- Incompatible changes:
- 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.
Documentation
Modules
Molecule object toolkit
Abstract chemistry object