Information modeling is at the heart of informatics.
The molecular information model is cool.
Discuss problems/solutions.
Many approaches have been tried
... some good, some bad, some truly horrible
... we're pretty much stuck with all of them.
Simplest possible chemical information model: molecular structure is the identifier, properties are connected to it. Perfect for the clean, idealistic world of non-overlapping molecular chemistry. Very powerful but not comprehensive and not very useful IRL.[These] are the [property] values of [these molecular structures].
Example: Primary tables in CRC Handbook, Chemist's Companion, etc.
[These] are the [property] values of [these specific kinds of] [generic molecular structures].Entities are identified by molecular structure level-of-detail heirarchy. Properties are connected to entities at the appropriate level. Clean and idealistic yet more powerful and more useful than above.
Example: MedChem MASTERFILE
The [entity with this registration number] has [this molecular structure] and has [these] [property] values.Common model for traditional chemical registries. All possible molecular entities are represented by registration numbers; properties are assigned to these entities. Requires "god-like" (omniscient) structure identification and discrimination methods ... which IRL become unstable over time when used by normal human beings. Other problems include poor behavior with incomplete structural knowledge and this requires development of a religious "group or split" dogma. OK for closed, static, short-term delivery of homogenous data.
Examples: CAS, MACCS, WDI, some registration systems
The [entity with this registration number] contains [these molecular structures] and has [these] [property] values.
Similar to above systems, but for multiplicity of molecules. The problem with god-like systems is even worse than for discrete entities.
Example: Most USPTO Patents (with legal caveat)
The [entity with this registration number] has [these] [property] values.
[These molecular identifiers] are associated with [this entity].
Entities and property-associations are not necessarily molecular. There is usually no requirement for uniqueness.
Example: ?
The [entity with this registration number] contains [these molecular structures] and has [these] [property] values.
God-like systems.
Example: FDA Orange Book (NDAs)
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