%%{init: { 'theme':'dark', 'look':'handDrawn', 'chartOrientation':'horizontal' } }%%
erDiagram
molecule {
VARCHAR compound_id PK
DOUBLE mass
VARCHAR formula
TEXT pka
TEXT pkb
}
molecular_structure {
VARCHAR compound_id FK
TEXT inchi
TEXT inchikey
TEXT smiles
BINARY molecule
}
compartment_annotation {
VARCHAR reaction_id FK
VARCHAR ontology_node_id FK
VARCHAR compartment_index
}
catalyst {
VARCHAR reaction_id PK,FK
VARCHAR enzyme_id FK
VARCHAR molecule_id FK
}
reagent {
VARCHAR reaction_id PK,FK
VARCHAR molecule_id PK,FK
INTEGER compartment_index PK
DOUBLE stoichiometry
}
reaction {
VARCHAR id
TEXT name
BOOLEAN is_transport
}
enzyme {
VARCHAR enzyme_id PK
VARCHAR enzyme_classification
VARCHAR description
}
reaction ||--o{ reagent : ""
reagent ||--|| molecule : ""
reaction ||--o{ catalyst : ""
catalyst ||--|| enzyme : ""
catalyst ||--|| molecule : ""
molecule ||--|| molecular_structure : ""
reagent ||--|| compartment_annotation : ""