Its not software, so it won actively do anything! The relevant question is “what information can CML not carry?
• Chemical reactions. We currently model these by links to molecules, but there is no current formalism for the reaction metadata or reactant-product atom mapping. • Queries, substructures. CML is being developed to represent a superset of current chemical query languages for single molecules. • Heteromers. Glycoproteins, chemically modified proteins, modified nucleic acids, carbohydrates, etc. are difficult. Ultimately they can (probably) be represented by a connection table but this loses the advantage of polymeric representations. My first approach has been for a molecule to contain references to its oligomeric components, along with details of the covalent linkages and stereochemistry. In the last resort it may be possible to use parsable textual descriptions or contained files. But CML will not be widely useful if it is simply a container for a ragbag of legacy file types!
Related Questions
- Its not software, so it won actively do anything! The relevant question is "what information can CML not carry?
- Is consent required relevant to technology providers (software, hardware) who have access to our system?
- Are there any terms and conditions relevant to the use of the interrogation software?
