This page contains information and questions from the Chemical Representation session and the responses provided.
Information on Chemical Representation
Beware of chemical names
- There are many names!
- Different people use different names!
- Trivial, IUPAC, synonyms, trade names
- Language and spelling can confound the naming
- Large molecules have complex IUPAC names, easy to make a mistake
- CAS numbers, not derived from structures, proprietary and human assigned
- Only 7900 freely available
Molecules can be thought of as a graph - atoms as the nodes
- SMILES
- Simplified Molecular Input Line Entry System
- Linear format, concise and convenient
- MDL mol files
- 30+ lines of text can become very clumsy to use
- International Chemical Identifier
- InChIKey - hashed representation
- Extension of SMILES for substructure searching
- Find or filter out certain structures