Fast Assignment of Accurate Partial Atomic Charges: An Electronegativity Equalization Method that Accounts for Alternate Resonance Forms.
Michael K. GilsonHillary S. R. GilsonMichael J. PotterPublished in: J. Chem. Inf. Comput. Sci. (2003)
Keyphrases
- high accuracy
- highly accurate
- high precision
- objective function
- detection method
- cost function
- completely automatic
- detection algorithm
- main contribution
- experimental evaluation
- computational complexity
- probabilistic model
- computationally efficient
- preprocessing
- similarity measure
- fully automatic
- genetic algorithm
- computational cost
- significant improvement
- mutual information
- input data
- pairwise
- synthetic data
- mathematical model
- image segmentation