MDFactoryMDFactory
mdfactorymodelsparametrization

GromacsSingleMoleculeParameterSet

Store GROMACS topology and parameter file paths for a single molecule.

Attributes

attributemodel_config
= ConfigDict(extra='forbid', frozen=True)
attributemoleculetypestr
attributesmilesstr
attributeparametrizationLiteral['cgenff', 'smirnoff']
attributeparametrization_configParametrizationConfig
attributeitpAbsoluteFilePath
attributeparameter_itpOptional[AbsoluteFilePath]
attributeforcefield_itpOptional[AbsoluteFilePath]

Functions

functo_data_row(self)

Serialize the parameter set to a flat dictionary for tabular storage.

paramself

Returns

None
funcfrom_data_row(cls, data_row)

Create a GromacsSingleMoleculeParameterSet from a data row. The data row should contain the keys: hash, smiles, engine, parametrization, parameter_data, parameter_data_type.

paramcls
paramdata_row

Returns

None

CgenffConfig

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AttributesFunctions