ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK).
Sebastian FritschStefan NeumannJonas SchaubChristoph SteinbeckAchim ZielesnyPublished in: J. Cheminformatics (2019)
Keyphrases
- development kit
- detection algorithm
- automated analysis
- semi automated
- detection accuracy
- data driven
- detection method
- commercial software
- object detection
- anomaly detection
- management system
- false positives
- automatic detection
- fully automated
- organic chemistry
- learning objects
- databases
- user queries
- expert systems
- database systems
- case study
- computer vision
- fully functional
- neural network