mordred-descriptor/mordred v1.1.0

Users can use version option in Calculator.__init__ and Calculator.register methods to specify descriptors set. Even if preset is changed by update, Users can use descriptors set in the specific version.

calc = Calculator(descriptors, version="1.0.0").

• SM1 uses trace instead of sum of eigen values: it should give more accurate results. (82b964367168f9b3f3ff900ef2a94d314b60f212)
• use np.linalg.eigh instead of np.linalg.eig: it should give more accurate results. (76f60998d611c63704ab14485b3bad8b01565445)

• FractionCSP3 (1) (@WhisperWind22 #28)
• FilterItLogS (1) (@WhisperWind22 #28)
• "Hetero" option to AtomCount (1) (@WhisperWind22 #28)
• "exact" option to Weight (2) (#28)

These descriptors are removed from preset. Users can use when register explicitly.

• SM1_D, SM1_A: trivial (9ee6d378bfa915a1548b96877d72984d575d9071)

• fix __str__ method of Result (b180d937105e4a7caa27cda9ab20f74452e00369)
• fix space leak in parallel mode of Calculator.map (#41, aedc565de2cb7bd44b4fe80594caf417f850fcb6)