Introduction of NOE data to an automated structure elucidation system, CHEMICS. Three-dimensional structure elucidation using the distance geometry method.
Kimito FunatsuMinoru NishizakiShin-ichi SasakiPublished in: J. Chem. Inf. Comput. Sci. (1994)
Keyphrases
- three dimensional
- synthetic data
- graph representation
- input data
- data sets
- statistical methods
- prior knowledge
- test data
- missing data
- tree structure
- noisy data
- structural information
- image data
- data sources
- information loss
- detection method
- preprocessing
- database
- volumetric data
- high dimensional data
- training samples
- knowledge discovery
- pairwise
- distance function
- segmentation method
- labeled data
- data points
- graph structure
- geometric constraints
- geometric structure
- complex structures
- data analysis
- image sequences