Package CHEM :: Package CombiCDB :: Module ReactionScore :: Class MolScore

Class MolScore

Base score object, abstract. Rather than providing a complete score, could also just score based on specific contributions and use several score objects to make a complete composite.

Instance Methods

[hide private]

__init__(self)

__call__(self, mol, relativeZero=0.0)
PRIMARY METHOD: Metacode to allow multiple input formats.

score(self, mol)
Overide this method to return numerical score of this mol

Method Details

[hide private]

call(self, mol, relativeZero=0.0)
(Call operator)

PRIMARY METHOD: Metacode to allow multiple input formats.

relativeZero -  Relative zero energy level to subtract from all calculated energies
                Necessary to prevent overflow errors on large exponents when doing Boltzmann probability distribution

Class MolScore

__call__(self, mol, relativeZero=0.0) (Call operator)

call(self, mol, relativeZero=0.0)
(Call operator)