wandb.data_types.Molecule
Wandb class for 3D Molecular data
Molecule(
data_or_path: Union[str, 'TextIO'],
caption: Optional[str] = None,
**kwargs
) -> None
Arguments | Text |
|---|---|
data_or_path | (string, io) Molecule can be initialized from a file name or an io object. |
caption | (string) Caption associated with the molecule for display. |
@classmethod
from_rdkit(
data_or_path: "RDKitDataType",
caption: Optional[str] = None,
convert_to_3d_and_optimize: bool = (True),
mmff_optimize_molecule_max_iterations: int = 200
) -> "Molecule"
Convert RDKit-supported file/object types to wandb.Molecule
Arguments | Text |
|---|---|
data_or_path | (string, rdkit.Chem.rdchem.Mol) Molecule can be initialized from a file name or an rdkit.Chem.rdchem.Mol object. |
caption | (string) Caption associated with the molecule for display. |
convert_to_3d_and_optimize | (bool) Convert to rdkit.Chem.rdchem.Mol with 3D coordinates. This is an expensive operation that may take a long time for complicated molecules. |
mmff_optimize_molecule_max_iterations | (int) Number of iterations to use in rdkit.Chem.AllChem.MMFFOptimizeMolecule |
@classmethod
from_smiles(
data: str,
caption: Optional[str] = None,
sanitize: bool = (True),
convert_to_3d_and_optimize: bool = (True),
mmff_optimize_molecule_max_iterations: int = 200
) -> "Molecule"
Convert SMILES string to wandb.Molecule
Arguments | Text |
|---|---|
data | (string) SMILES string. |
caption | (string) Caption associated with the molecule for display |
sanitize | (bool) Check if the molecule is chemically reasonable by the RDKit's definition. |
convert_to_3d_and_optimize | (bool) Convert to rdkit.Chem.rdchem.Mol with 3D coordinates. This is an expensive operation that may take a long time for complicated molecules. |
mmff_optimize_molecule_max_iterations | (int) Number of iterations to use in rdkit.Chem.AllChem.MMFFOptimizeMolecule |
Class Variables | Text |
|---|---|
SUPPORTED_RDKIT_TYPES | |
SUPPORTED_TYPES | |
Last modified 5mo ago