========== What's new ========== Version 0.3 ----------- chemlab.core: - New bond handling with the Molecule.bonds and System.bonds attributes - Possibility to add charges chemlab.graphics: - Post Processing Effects: - FXAA -- Fast Approximate Antialiasing - Gamma Correction - Glow - Outline - SSAO -- Screen Space Ambient Occlusion - 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 Version 0.2 ----------- 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.