rxn.chemutils.rdf.reaction_properties.Compound

class rxn.chemutils.rdf.reaction_properties.Compound(mol_structure, symbol, mol_caption, category)

Bases: object

Wrapper for the compound dicts, which always contain a MOLSTRUCTURE, usually a SYMBOL, and sometimes a MOL_CAPTION.

Parameters

• mol_structure (str) –

• symbol (Optional[str]) –

• mol_caption (Optional[str]) –

• category (Optional[str]) –

__init__(mol_structure, symbol, mol_caption, category)

Method generated by attrs for class Compound.

Parameters

• mol_structure (str) –

• symbol (Optional[str]) –

• mol_caption (Optional[str]) –

• category (Optional[str]) –

Return type

None

Methods

__init__(mol_structure, symbol, mol_caption, ...)	Method generated by attrs for class Compound.
from_dict(compound_dict[, category])	param compound_dict
get_name()	Try to get a name by first looking at the SYMBOL and then at the MOLCAPTION.
to_dict()	Convert back to a dictionary, as in the RdfReaction properties.

Attributes

mol_structure
symbol
mol_caption
category

get_name()

Try to get a name by first looking at the SYMBOL and then at the MOLCAPTION.

Return type

Optional[str]

to_dict()

Convert back to a dictionary, as in the RdfReaction properties.

Return type

Dict[str, str]