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Printable Handouts
Navigable Slide Index
- Introduction
- Hierarchy of structure representation
- Chemical structures in the computer
- Representation of chemical structures
- Chemical nomenclature
- Systematic nomenclature
- IUPAC - nomenclature and structure diagrams
- Linear notations
- Wiswesser Line Notation, WLN
- SMILES (1)
- SMILES (2)
- Stereochemistry in SMILES
- Sybyl linear notation
- IUPAC International Chemical Identifier - InChi
- The Konigsberg Bridge problem - Graph Theory (1)
- The Konigsberg Bridge problem - Graph Theory (2)
- Application of Graph Theory in chemistry
- Coding the constitution: matrices
- Adjacency matrix
- Distance matrix
- Incidence matrix
- Bond matrix
- Bond-electron-matrix (1)
- Bond-electron-matrix (2)
- Connection table
- Redundant connection table
- Non-redundant connection table
- Structure format: MDL Molfile
- Issues in structure representation
- Isomerism
- Invariant numbering - canonicalization
- Morgan algorithm
- Markush structures
- Fragment coding
- Fingerprints
- Hashcode
Topics Covered
- Nomenclature
- Structure diagrams
- Linear notations (SMILES, SLN, InChi)
- Graph theory
- Matrix representation
- Connection table
- Canonicalization
- Markush structures
- Fragment coding
- Fingerprints
- Hashcode
Talk Citation
Engel, T. (2022, April 12). Representation of chemical structures [Video file]. In The Biomedical & Life Sciences Collection, Henry Stewart Talks. Retrieved March 29, 2024, from https://hstalks.com/bs/2106/.Export Citation (RIS)
Publication History
Financial Disclosures
- Dr. Thomas Engel has not informed HSTalks of any commercial/financial relationship that it is appropriate to disclose.