Class wandb.Molecule
method Molecule.from_rdkit()
Convert RDKit-supported file/object types to wandb.Molecule.Arguments
RDKitDataType
(string, rdkit.Chem.rdchem.Mol) Molecule can be initialized from a file name or an rdkit.Chem.rdchem.Mol object.
str | None
(string) Caption associated with the molecule for display.
bool
(bool) Convert to rdkit.Chem.rdchem.Mol with 3D coordinates. This is an expensive operation that may take a long time for complicated molecules.
method Molecule.from_smiles()
Convert SMILES string to wandb.Molecule.Arguments
str
SMILES string.
str | None
Caption associated with the molecule for display.
bool
Check if the molecule is chemically reasonable by the RDKit’s definition.
bool
Convert to rdkit.Chem.rdchem.Mol with 3D coordinates. This is a computationally intensive operation that may take a long time for complicated molecules.