SMILES. 2. Algorithm for generation of unique SMILES notation.
David WeiningerArthur WeiningerJoseph L. WeiningerPublished in: J. Chem. Inf. Comput. Sci. (1989)
Keyphrases
- cost function
- detection algorithm
- experimental evaluation
- computational cost
- generation algorithm
- improved algorithm
- linear programming
- np hard
- dynamic programming
- learning algorithm
- single pass
- estimation algorithm
- convex hull
- optimal solution
- significant improvement
- preprocessing
- neural network
- high accuracy
- recognition algorithm
- k means
- times faster
- classification algorithm
- matching algorithm
- tree structure
- objective function
- computational complexity
- convergence rate
- probabilistic model
- experimental study
- clustering method
- optimization algorithm
- expectation maximization
- simulated annealing
- worst case
- least squares