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
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4c8db82
Updated references to moved rmgpy.molecule submodules.
jwallen
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ac12f01
Moved rmgpy.molecule unit test modules into molecule subfolder.
jwallen
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5021e15
Updated references to moved rmgpy.molecule submodules in unit tests.
jwallen
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3f8ecee
Created new rmgpy.molecule.symmetry module for symmetry number calculation.
jwallen
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7f8e1d9
Split symmetry number unit tests to separate module.
jwallen
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e9656a3
Removed implicit hydrogens functionality from Molecule objects.
jwallen
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287f161
Removed assorted references to implicit/explicit hydrogens.
jwallen
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6573ee9

Commits on Jun 6, 2012

Commits on Jun 14, 2012

Reordered a couple of 'if' blocks to be more efficient.
rwest
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6bbb693
Small changes to docstring and comment.
rwest
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82b6a2b
Fixed bug in cycle detection algorithm caused by new graph format.
jwallen
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d177753

Commits on Jun 19, 2012