Molassembler: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules.
Jan-Grimo SobezMarkus ReiherPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- graph construction
- graph based semi supervised learning
- knn
- k nearest neighbor
- semi supervised
- semi supervised learning
- molecular interactions
- dimensionality reduction
- semi supervised classification
- multi label
- chemical reactions
- label propagation
- data sets
- image processing
- subspace learning
- spectral clustering
- drug discovery
- nearest neighbor
- pattern recognition
- feature selection