A rule-based algorithm for automatic bond type perception.
Qian ZhangWei ZhangYouyong LiJunmei WangLiling ZhangTingjun HouPublished in: J. Cheminformatics (2012)
Keyphrases
- optimal solution
- detection algorithm
- learning algorithm
- preprocessing
- cost function
- single pass
- improved algorithm
- selection algorithm
- times faster
- high accuracy
- dynamic programming
- np hard
- k means
- similarity measure
- multiscale
- optimization algorithm
- data driven
- input data
- simulated annealing
- computational cost
- experimental evaluation
- linear programming
- search space
- computationally efficient
- computational complexity
- reinforcement learning
- recognition algorithm
- hidden markov models
- neural network