noby's tags

2d 3d activity akutsu algorithms aoki arita aromaticity atom atomic bank bayes bayesian bcut bfs bibtex-import binary biojava biological bioperl bioruby bit-string breadth bron-kerbosch cangen canonical carbohydrate carcinogenicity cas cdk centrality challenge chemical cheminformatics chemoinformatics classifier clique clustering cml common commonalities comparative complexity compound compounds conjugated contributions data database datasets discovery diverse diversity drug drug_design edge enumeration enzyme exhaustive fileformat fingerprint flash fragment fujita functional glycan graph graph-isomorphism group hash hattori heuristics hts hydrocarbons inchi isomorphism iupac jr20070305 kanehisa kegg key law learning ligand linear_notation linucs logp machine mamitsuka mapping maximal maximal_common_subgraph maximum mces mcs mdl molecular molecular_descriptor molecular_properties morgan naive nauty neural nobuya of ontology open-bio opensource open_source parameters patterns pdb perception physicochemical polycyclic postdoctoral power pparg prediction predictive protein qsar reaction reduced relationships review ring scale_free scale-free screening search searching sema short similar similarity smarts smiles space specification sssr stereochemistry stigmata structural structurally structures subgraph subgraph-isomorphism substrate substructure symbolic tanimoto thiazolidinedione topological_index toxicity toxicology tracing troglitazone typing ullmann unique vflib virtual wiswesser xlogp xml xym

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