SubstanceQuery¶
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class
openff.evaluator.storage.query.SubstanceQuery[source]¶ A query which focuses on finding data which was collected for substances with specific traits, e.g which contains both a solute and solvent, or only a solvent etc.
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__init__()¶ Initialize self. See help(type(self)) for accurate signature.
Methods
__init__()Initialize self.
from_json(file_path)Create this object from a JSON file.
get_attributes([attribute_type])Returns all attributes of a specific attribute_type.
json([file_path, format])Creates a JSON representation of this class.
parse_json(string_contents[, encoding])Parses a typed json string into the corresponding class structure.
validate([attribute_type])Validate the values of the attributes.
Attributes
Only match pure data which was collected for one of the components in the query substance.
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components_only¶ Only match pure data which was collected for one of the components in the query substance. The default value of this attribute is
False.- Type
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validate(attribute_type=None)[source]¶ Validate the values of the attributes. If attribute_type is set, only attributes of that type will be validated.
- Parameters
attribute_type (type of Attribute, optional) – The type of attribute to validate.
- Raises
ValueError or AssertionError –
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classmethod
from_json(file_path)¶ Create this object from a JSON file.
- Parameters
file_path (str) – The path to load the JSON from.
- Returns
The parsed class.
- Return type
cls
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classmethod
get_attributes(attribute_type=None)¶ Returns all attributes of a specific attribute_type.
- Parameters
attribute_type (type of Attribute, optional) – The type of attribute to search for.
- Returns
The names of the attributes of the specified type.
- Return type
list of str
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json(file_path=None, format=False)¶ Creates a JSON representation of this class.
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