Database Schema
Database Schema Diagram
  • Source: Vendors and other sources of chemical information.
  • ChemicalMix: Individual records available from sources. These may not be individual chemicals, but rather a mixture of chemicals available as a unit.
  • Source2ChemicalMix: Resolution table between sources and chemical mixes. This accounts for multiple sources providing the same chemical mixtures, without storing redundant data.
  • Annotation: High-level chemical annotations that the sources provide, likely extracted from SD Tags of the SDF molecule files the source data came from. These are the secondary annotations which vary depending on the source.
  • Chemical: Individual chemical components of chemical mixes that cannot be further resolved into components. These include the derived primary annotations which are pre-computed and stored in the database to facilitate future searches and computations.
  • MixtureComponent: Similar to Source2ChemicalMix, resolution table between ChemicalMix and Chemical, to avoid storage of redundant Chemical information.
  • Isomer3d: Stereochemistry specific chemical representations with predicted 3D structural information / atom coordinates. Multiple 3D conformation records may exist here for any single record in the Chemical table, one for every possible isomeric configuration the chemical can exist in.
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