rxn.chemutils.rdf.rdf_reaction.RdfReaction

class rxn.chemutils.rdf.rdf_reaction.RdfReaction(reactants, reagents, products, meta, reaction_index)[source]

Bases: object

Custom class wrapping an RDF reaction.

reactants

List of reactants, given in MDL format.

Type

List[str]

reagents

List of reagents, given in MDL format.

Type

List[str]

products

List of products, given in MDL format.

Type

List[str]

meta

meta information.

Type

Dict[str, str]

reaction_index

index of the reaction, coming from the “$RFMT $RIREG” line.

Type

int

Parameters

  • reactants (List[str]) –

  • reagents (List[str]) –

  • products (List[str]) –

  • meta (Dict[str, str]) –

  • reaction_index (int) –

__init__(reactants, reagents, products, meta, reaction_index)

Method generated by attrs for class RdfReaction.

Parameters

  • reactants (List[str]) –

  • reagents (List[str]) –

  • products (List[str]) –

  • meta (Dict[str, str]) –

  • reaction_index (int) –

Return type

None

Methods

__init__(reactants, reagents, products, ...)

Method generated by attrs for class RdfReaction.

additional_reagents_from_meta()

Get the MDL strings for the additional reagents from the meta information.

all_reagents()

Get the MDL strings for all the reagents.

get_mol_structure(category, index)

Get a structure given in the reaction metadata, such as in RXN:CATALYST(2):MOL(1):MOLSTRUCTURE

Attributes

reactants

reagents

products

meta

reaction_index

additional_reagents_from_meta()[source]

Get the MDL strings for the additional reagents from the meta information.

Return type

List[str]

all_reagents()[source]

Get the MDL strings for all the reagents.

Return type

List[str]

get_mol_structure(category, index)[source]

Get a structure given in the reaction metadata, such as in RXN:CATALYST(2):MOL(1):MOLSTRUCTURE

Parameters

  • category (str) – ‘catalyst’ for the example above.

  • index (int) – 2 for the example above.

Return type

str

Returns

The MolBlock for the desired structure.