Package CHEM :: Package CombiCDB :: Module ReactionScore :: Class HyperconjugationScore

Class HyperconjugationScore

MolScore --+
           |
          HyperconjugationScore

Scale penalty for positively charged empty orbitals (i.e. carbocations) based on the electron availability of neighboring atoms. In particular, neighboring hydrogens are bad (primary carbocations almost never exist), while neighboring carbons can share a little pi orbital (hyperconjugation). Neighboring electropositive / deficient atoms are probably bad as well since they will just draw electrons away even more.

Instance Methods

[hide private]

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

Inherited from MolScore: __call__, __init__

Class Variables

[hide private]

SCALAR = 0.2

Method Details

[hide private]

score(self, mol)

Overide this method to return numerical score of this mol

Overrides: MolScore.score: (inherited documentation)