- Renderers:
- Implemented toon shading for different shapes.
- CylinderImpostorRenderer – a really fast way to draw cylinders
Offline Rendering at any resolution supported by the video card.
Started some work on user interaction for a full molecular viewer.
chemlab.db:
- New Databases:
- RCSB for protein structures
- ToxNetDB for properties
- ChemspiderDB
chemlab.core:
- Serialization through json with from_json and tojson for Atom, System and Molecule;
- Removing atoms and molecules from System. System.remove_atoms, System.remove_molecules;
- Experimental support for customized Atom/Molecule/System types.
- Some indexing routines: System.atom_to_molecules_indices and System.mol_to_atom_indices;
- Custom sorting of systems throught System.reorder_molecules;
- Support for bonds in molecules and experimental support for bonds in Systems throught Molecule.bonds and System.get_bonds_array
- System.merge_systems has a better overlap handling.
- Removed boxsize attribute, now you have to always specify box_vectors.
- Implemented random_lattice_box to do random solvent boxes.
chemlab.graphics:
- New Renderers: - BallAndStickRenderer - BondRenderer - WireframeRenderer
- Implemented Camera.autozoom for autoscaling
- Reimplemented BondRenderer in cython.
chemlab.io:
- New Handlers:
- MDL molfile (.mol extension)
- Chemical Markup Language (.cml extension)
chemlab.db:
- New package to handle databases
- CirDB to retrieve molecules from chemical identifier resolver
- ChemlabDB to retrieve built-in data
- LocalDB to make personal databases
chemlab.ipython:
- Preliminary ipython notebook integration. It can display Molecule and System instances by using out-of-screen rendering.
chemlab.utils:
- Implemented some (periodic/non-periodic) distance finding routines.