ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data.
Federico ZaharievNuwan De SilvaMark S. GordonTheresa L. WindusMarilu Dick-PerezPublished in: J. Chem. Inf. Model. (2017)
Keyphrases
- object oriented
- data sets
- raw data
- synthetic data
- data analysis
- measured data
- data quality
- data collection
- data processing
- programming language
- relational databases
- end users
- data structure
- database
- input variables
- data distribution
- missing data
- high quality
- input data
- data points
- bayesian networks
- statistical analysis
- high dimensional data
- training data
- test cases
- experimental data
- image data
- database systems
- three dimensional
- data sources