Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI.
Noel M. O'BoylePublished in: J. Cheminformatics (2012)
Keyphrases
- detection method
- generation method
- preprocessing
- significant improvement
- synthetic data
- prior knowledge
- experimental evaluation
- classification method
- high accuracy
- similarity measure
- objective function
- evolutionary algorithm
- multiresolution
- multiscale
- data sets
- classification accuracy
- image features
- optimization algorithm
- image sequences
- segmentation method
- clustering algorithm