> ## Documentation Index
> Fetch the complete documentation index at: https://wb-21fd5541-sdk-testing-latest.mintlify.site/llms.txt
> Use this file to discover all available pages before exploring further.

# Molecule

export const GitHubLink = ({url}) => <a href={url} target="_blank" rel="noopener noreferrer" className="github-source-link">
    <svg width="20" height="20" viewBox="0 0 24 24" fill="currentColor" xmlns="http://www.w3.org/2000/svg">
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    </svg>
    GitHub source
  </a>;

<GitHubLink url="https://github.com/wandb/wandb/blob/main/wandb/sdk/data_types/molecule.py#L28" />

## <kbd>class</kbd> Molecule

```python theme={null}
data_or_path: 'str | pathlib.Path | TextIO',
caption: 'str | None' = None, **kwargs: 'str'
```

## Description

W\&B class for 3D Molecular data.

## Args

* `data_or_path`: Molecule can be initialized from a file name or an io object.
* `caption`: Caption associated with the molecule for display.
* `kwargs`:

## Methods

### <kbd>method</kbd> Molecule.from\_rdkit()

```python theme={null}
data_or_path: 'RDKitDataType',
caption: 'str | None' = None,
convert_to_3d_and_optimize: 'bool' = True,
mmff_optimize_molecule_max_iterations: 'int' = 200
```

Convert RDKit-supported file/object types to wandb.Molecule.

##### Arguments

* `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.

### <kbd>method</kbd> Molecule.from\_smiles()

```python theme={null}
data: 'str',
caption: 'str | None' = None,
sanitize: 'bool' = True,
convert_to_3d_and_optimize: 'bool' = True,
mmff_optimize_molecule_max_iterations: 'int' = 200
```

Convert SMILES string to wandb.Molecule.

##### Arguments

* `data`: SMILES string.
* `caption`: Caption associated with the molecule for display.
* `sanitize`: Check if the molecule is chemically reasonable by the RDKit's definition.
* `convert_to_3d_and_optimize`: Convert to rdkit.Chem.rdchem.Mol with 3D coordinates. This is a computationally intensive operation that may take a long time for complicated molecules.