Systems {Corey Pauling Koltun} (CPK) can display space-filling compound models.
Molecule alignments can adjust {field-fit procedure}.
Indexes {kappa index, drug} can depend on molecular shape and flexibility.
Network mappings {Kohonen topology-preserving mapping} can retain topology.
Calculations {Morgan algorithm} can make unique numberings for connection tables.
Strings {SMILES} can uniquely describe three-dimensional structure.
Searches {substructure searching} can use connectivity-table parts as search criteria.
Topological indexes {Tanimoto index} can represent graphs as numbers.
Indexes {topological index} can represent graphs as numbers.
Indexes {valence molecular-connectivity index} can use valence to indicate connectivity.
Sums {branching index} over all bonds, of inverse of square root of end-atom-valence product, can measure branching amount.
Indexes {molecular connectivity index} can depend on branching.
5-Chemistry-Biochemistry-Drug-Activity
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Date Modified: 2022.0225