Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity.
Nadine SchneiderDaniel M. LoweRoger A. SayleGregory A. LandrumPublished in: J. Chem. Inf. Model. (2015)
Keyphrases
- chemical reactions
- chemical reaction
- hierarchical text classification
- similarity measure
- pattern recognition
- image classification
- fingerprint classification
- feature extraction
- classification systems
- feature selection
- pattern classification
- classification method
- classification algorithm
- real world
- class labels
- decision rules
- decision trees
- classification rules
- feature vectors
- knowledge based systems
- small scale
- classification scheme
- cost sensitive
- image processing
- feature space
- classification process
- automatic classification
- support vector machine
- texture analysis
- software engineering
- distance measure
- machine learning algorithms
- support vector machine svm