Fix Kwalitee via CPAN

new features

*make this easier: **use LWP::Simple; **my $pdb = "2cba.pdb"; **my $fpdb = getstore("http://pdb.org/pdb/files/$pdb","$pdb") unless (-f $pdb);

• something like this: $mol->fetch_pdbid(); PDBRole may be the best place for it

TESTS

• refactor test suite
• get the directory path tests to work on windows

Examples

• improve examples; add more
• add one with an extended class meta bizness

HackaMol::PeriodicTable needs to be reengineered

• the data should be of higher quality
• access needs to be fast
• some datastructures such as KNOWN_NAMES accessible, and such mappings can be mutable.

pdbqt files

• pull the tree of rotatable bonds groups
• pdbqt writing support

methods and attributes

• add an attribute that allows a map from names to symbols/Zs to be built in reading pdb files etc

DREAMS

• storage
• persistance
• MongoDB!

clean-up classes

• remove the QmMolRol attributes from being loaded by default. keep role for extensions. Make sure all current extensions pass tests. e.g. HackaMol::X::Vina depends on score attribute.
• based on reading PDBQT may be able to simplify/rethink atom rotations about a bond.
• improve the binning in AtomGroupRole. there is bin_this and then atom_bin stuff etc.
• improve use of hush_read attribute in MolReadRole. Currently, only used for the dirty carp in PDB reading.

Core Management

• figure out how to get Dist::Zilla to automate version numbers with some sanity