crunchflow.input.AqueousDatabase

class crunchflow.input.AqueousDatabase

Standalone aqueous database with two entry types:

• &Aqueous → Reaction stoichiometry (AqueousReaction)

• &AqueousKinetics → Rate expressions (AqueousKinetics)

This class includes a permissive parser/writer for the format seen in files like ‘aqueous-BhavnaSep2015.dbs’. It aims to be intuitive to edit programmatically.

classmethod from_file(path: str) → AqueousDatabase

Instantiate and read an aqueous database from a file.

clear() → None

Clear all entries and reset source path.

read(path: str) → None

Read an aqueous kinetic database from a file.

write(path: str) → None

Write the aqueous database to a file.

__str__() → str

Print a summary of the aqueous database contents. Shows counts and previews up to a few &Aqueous and &AqueousKinetics entries.