richlewis42 / scikit-chem

Completed

Push — master ( 24f8d3...86beb5 )

by Rich

created 2016-07-11 22:48 UTC

Changes

	30 issues (19 minor, 11 informational) were introduced. 21 issues were fixed.
	8 added classes/operations
		C	ForceField.transform() added
		B	ForceField.embed() added
		A	RoughEmbedding added
		A	RoughEmbedding._optimize() added
		A	ForceField._optimize() added
		A	UFF._optimize() added
		A	MMFF._optimize() added
		A	MMFF.__init__() added
A	↘	B	ForceField.optimize() got worse

9.14

▼ -0.02

Head	Rich Lewis 2016-07-11 23:48 GMT+0100 added Transformer api to forcefields
Base	Rich Lewis 2016-07-10 23:44 UTC add 3d structure distance calculator