Get Your Atoms in Order - An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm.
Nadine SchneiderRoger A. SayleGregory A. LandrumPublished in: J. Chem. Inf. Model. (2015)
Keyphrases
- experimental evaluation
- matching algorithm
- parameter tuning
- preprocessing
- theoretical analysis
- detection algorithm
- convergence rate
- cost function
- computational cost
- times faster
- learning algorithm
- optimization algorithm
- high accuracy
- dynamic programming
- search space
- computational complexity
- convex hull
- three dimensional
- classification algorithm
- k means
- tree structure
- computationally efficient
- probabilistic model
- significant improvement
- similarity measure