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Inventory

Inventory

Bases: PrimaryBaseNode

Definition

An Inventory Node is a list of material nodes. An example of an inventory can be a grouping of materials that were extracted from literature and curated into a group for machine learning, or it can be a subset of chemicals that are used for a certain type of synthesis.

Attributes
Attribute Type Example Description
material list[Material] material that you like to group together
notes str "my awesome notes" miscellaneous information, or custom data structure
JSON Representation
{
   "name":"my inventory name",
   "node":["Inventory"],
   "uid":"_:90f45778-b7c9-4b77-8b83-a6ea9671a937",
   "uuid":"90f45778-b7c9-4b77-8b83-a6ea9671a937",
   "material":[
      {
         "node":["Material"],
         "name":"my material 1",
         "uid":"_:9679ff12-f9b4-41f4-be95-080b78fa71fd",
         "uuid":"9679ff12-f9b4-41f4-be95-080b78fa71fd"
         "bigsmiles":"[H]{[>][<]C(C[>])c1ccccc1[]}",
      },
      {
         "node":["Material"],
         "name":"my material 2",
         "uid":"_:1ee41708-3531-43eb-8049-4bb91ad73df6",
         "uuid":"1ee41708-3531-43eb-8049-4bb91ad73df6"
         "bigsmiles":"654321",
      }
   ]
}
Source code in src/cript/nodes/primary_nodes/inventory.py 
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class Inventory(PrimaryBaseNode):
    """
    ## Definition
    An
    [Inventory Node](https://pubs.acs.org/doi/suppl/10.1021/acscentsci.3c00011/suppl_file/oc3c00011_si_001.pdf#page=9)
    is a list of material nodes.
    An example of an inventory can be a grouping of materials that were extracted from literature
    and curated into a group for machine learning, or it can be a subset of chemicals that are used for a
    certain type of synthesis.

    ## Attributes
    | Attribute | Type                            | Example            | Description                                         |
    |-----------|---------------------------------|--------------------|-----------------------------------------------------|
    | material  | list[[Material](./material.md)] |                    | material that you like to group together            |
    | notes     | str                             | "my awesome notes" | miscellaneous information, or custom data structure |


    ## JSON Representation
    ```json
    {
       "name":"my inventory name",
       "node":["Inventory"],
       "uid":"_:90f45778-b7c9-4b77-8b83-a6ea9671a937",
       "uuid":"90f45778-b7c9-4b77-8b83-a6ea9671a937",
       "material":[
          {
             "node":["Material"],
             "name":"my material 1",
             "uid":"_:9679ff12-f9b4-41f4-be95-080b78fa71fd",
             "uuid":"9679ff12-f9b4-41f4-be95-080b78fa71fd"
             "bigsmiles":"[H]{[>][<]C(C[>])c1ccccc1[]}",
          },
          {
             "node":["Material"],
             "name":"my material 2",
             "uid":"_:1ee41708-3531-43eb-8049-4bb91ad73df6",
             "uuid":"1ee41708-3531-43eb-8049-4bb91ad73df6"
             "bigsmiles":"654321",
          }
       ]
    }
    ```


    """

    @dataclass(frozen=True)
    class JsonAttributes(PrimaryBaseNode.JsonAttributes):
        """
        all Inventory attributes
        """

        material: List[Union[Material, UIDProxy]] = field(default_factory=list)

    _json_attrs: JsonAttributes = JsonAttributes()

    @beartype
    def __init__(self, name: str, material: List[Union[Material, UIDProxy]], notes: str = "", **kwargs) -> None:
        """
        Instantiate an inventory node

        Examples
        --------
        >>> import cript
        >>> material_1 = cript.Material(
        ...    name="material 1",
        ...    bigsmiles = "material 1 bigsmiles",
        ... )
        >>> material_2 = cript.Material(
        ...    name="material 2",
        ...    bigsmiles = "material 2 bigsmiles",
        ... )
        >>> my_inventory = cript.Inventory(
        ...    name="my inventory name", material=[material_1, material_2]
        ... )

        Parameters
        ----------
        material: List[Material]
            list of materials in this inventory

        Returns
        -------
        None
            instantiate an inventory node
        """

        if material is None:
            material = []

        super().__init__(name=name, notes=notes, **kwargs)

        new_json_attrs = replace(self._json_attrs, material=material)
        self._update_json_attrs_if_valid(new_json_attrs)

    @property
    @beartype
    def material(self) -> List[Union[Material, UIDProxy]]:
        """
        List of [material](../material) in this inventory

        Examples
        --------
        >>> import cript
        >>> my_material = cript.Material(
        ...    name="my material",
        ...    bigsmiles = "my bigsmiles",
        ... )
        >>> my_inventory = cript.Inventory(name="my inventory", material=[my_material])
        >>> new_material = cript.Material(
        ...    name="new material",
        ...    bigsmiles = "my bigsmiles",
        ... )
        >>> my_inventory.material = [new_material]

        Returns
        -------
        List[Material]
            list of material representing the inventory within the collection
        """
        return self._json_attrs.material.copy()

    @material.setter
    @beartype
    def material(self, new_material_list: List[Union[Material, UIDProxy]]):
        """
        set the list of material for this inventory node

        Parameters
        ----------
        new_material_list: List[Material]
            new list of material to replace the current list of material nodes for this inventory node

        Returns
        -------
        None
        """
        new_attrs = replace(self._json_attrs, material=new_material_list)
        self._update_json_attrs_if_valid(new_attrs)

material: List[Union[Material, UIDProxy]] property writable

List of material in this inventory

Examples:

>>> import cript
>>> my_material = cript.Material(
...    name="my material",
...    bigsmiles = "my bigsmiles",
... )
>>> my_inventory = cript.Inventory(name="my inventory", material=[my_material])
>>> new_material = cript.Material(
...    name="new material",
...    bigsmiles = "my bigsmiles",
... )
>>> my_inventory.material = [new_material]

Returns:

Type Description
List[Material]

list of material representing the inventory within the collection

JsonAttributes dataclass

Bases: JsonAttributes

all Inventory attributes

Source code in src/cript/nodes/primary_nodes/inventory.py 
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@dataclass(frozen=True)
class JsonAttributes(PrimaryBaseNode.JsonAttributes):
    """
    all Inventory attributes
    """

    material: List[Union[Material, UIDProxy]] = field(default_factory=list)

__init__(name, material, notes='', **kwargs)

Instantiate an inventory node

Examples:

>>> import cript
>>> material_1 = cript.Material(
...    name="material 1",
...    bigsmiles = "material 1 bigsmiles",
... )
>>> material_2 = cript.Material(
...    name="material 2",
...    bigsmiles = "material 2 bigsmiles",
... )
>>> my_inventory = cript.Inventory(
...    name="my inventory name", material=[material_1, material_2]
... )

Parameters:

Name Type Description Default
material List[Union[Material, UIDProxy]]

list of materials in this inventory

 required

Returns:

Type Description
None

instantiate an inventory node
Source code in src/cript/nodes/primary_nodes/inventory.py 
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@beartype
def __init__(self, name: str, material: List[Union[Material, UIDProxy]], notes: str = "", **kwargs) -> None:
    """
    Instantiate an inventory node

    Examples
    --------
    >>> import cript
    >>> material_1 = cript.Material(
    ...    name="material 1",
    ...    bigsmiles = "material 1 bigsmiles",
    ... )
    >>> material_2 = cript.Material(
    ...    name="material 2",
    ...    bigsmiles = "material 2 bigsmiles",
    ... )
    >>> my_inventory = cript.Inventory(
    ...    name="my inventory name", material=[material_1, material_2]
    ... )

    Parameters
    ----------
    material: List[Material]
        list of materials in this inventory

    Returns
    -------
    None
        instantiate an inventory node
    """

    if material is None:
        material = []

    super().__init__(name=name, notes=notes, **kwargs)

    new_json_attrs = replace(self._json_attrs, material=material)
    self._update_json_attrs_if_valid(new_json_attrs)