Repository navigation

Refactoring of Molecule module and change to how graphs are stored. - #85

Merged

jwallen merged 23 commits into

Jul 6, 2012

Commits on Jun 5, 2012
- Created rmgpy.molecule subpackage.
  jwallen
  committed
  a31603f
- Moved several modules into the rmgpy.molecule subpackage.
  jwallen
  committed
  4c8db82
- Updated references to moved rmgpy.molecule submodules.
  jwallen
  committed
  ac12f01
- Moved rmgpy.molecule unit test modules into molecule subfolder.
  jwallen
  committed
  5021e15
- Updated references to moved rmgpy.molecule submodules in unit tests.
  jwallen
  committed
  3f8ecee
- Created new rmgpy.molecule.symmetry module for symmetry number calculation.
  jwallen
  committed
  7f8e1d9
- Split symmetry number unit tests to separate module.
  jwallen
  committed
  e9656a3
- Removed implicit hydrogens functionality from Molecule objects.
  jwallen
  committed
  287f161
- Removed assorted references to implicit/explicit hydrogens.
  jwallen
  committed
  6573ee9
Commits on Jun 6, 2012
Commits on Jun 14, 2012
- Reordered a couple of 'if' blocks to be more efficient.
  rwest
  committed
  6bbb693
- Small changes to docstring and comment.
  rwest
  committed
  82b6a2b
- Fixed bug in cycle detection algorithm caused by new graph format.
  jwallen
  committed
  d177753
Commits on Jun 19, 2012