An algorithm to identify functional groups in organic molecules.
Peter ErtlPublished in: J. Cheminformatics (2017)
Keyphrases
- times faster
- improved algorithm
- matching algorithm
- recognition algorithm
- optimal solution
- preprocessing
- significant improvement
- dynamic programming
- experimental evaluation
- detection algorithm
- worst case
- linear programming
- simulated annealing
- expectation maximization
- clustering method
- path planning
- single pass
- high accuracy
- computational cost
- k means
- computational complexity
- learning algorithm
- genetic algorithm
- input data
- markov random field
- computationally efficient
- segmentation algorithm
- optimization algorithm
- experimental study
- tree structure
- np hard
- objective function
- bayesian networks