openff.toolkit.utils.toolkits.ToolkitWrapper
- class openff.toolkit.utils.toolkits.ToolkitWrapper[source]
Toolkit wrapper base class.
Warning
This API is experimental and subject to change.
Methods
__init__
(*args, **kwargs)from_file
(file_path, file_format[, ...])Return an openff.toolkit.topology.Molecule from a file using this toolkit.
from_file_obj
(file_obj, file_format[, ...])Return an openff.toolkit.topology.Molecule from a file-like object (an object with a ".read()" method using this toolkit.
Check whether the corresponding toolkit can be imported
requires_toolkit
()Attributes
List of file formats that this toolkit can read.
List of file formats that this toolkit can write.
Instructions on how to install the wrapped toolkit.
Return the name of the toolkit wrapped by this class as a str
Return the version of the wrapped toolkit as a str
- property toolkit_name
Return the name of the toolkit wrapped by this class as a str
Warning
This API is experimental and subject to change.
- Returns
- toolkit_namestr
The name of the wrapped toolkit
- classmethod is_available()[source]
Check whether the corresponding toolkit can be imported
- Returns
- is_installedbool
True if corresponding toolkit is installed, False otherwise.
- property toolkit_version
Return the version of the wrapped toolkit as a str
Warning
This API is experimental and subject to change.
- Returns
- toolkit_versionstr
The version of the wrapped toolkit
- from_file(file_path, file_format, allow_undefined_stereo=False)[source]
Return an openff.toolkit.topology.Molecule from a file using this toolkit.
- Parameters
- file_pathstr
The file to read the molecule from
- file_formatstr
Format specifier, usually file suffix (eg. ‘MOL2’, ‘SMI’) Note that not all toolkits support all formats. Check ToolkitWrapper.toolkit_file_read_formats for details.
- allow_undefined_stereobool, default=False
If false, raises an exception if any molecules contain undefined stereochemistry.
- _clsclass
Molecule constructor
- Returns
- ——-
- moleculesMolecule or list of Molecules
a list of Molecule objects is returned.
- from_file_obj(file_obj, file_format, allow_undefined_stereo=False, _cls=None)[source]
Return an openff.toolkit.topology.Molecule from a file-like object (an object with a “.read()” method using this toolkit.
- Parameters
- file_objfile-like object
The file-like object to read the molecule from
- file_formatstr
Format specifier, usually file suffix (eg. ‘MOL2’, ‘SMI’) Note that not all toolkits support all formats. Check ToolkitWrapper.toolkit_file_read_formats for details.
- allow_undefined_stereobool, default=False
If false, raises an exception if any molecules contain undefined stereochemistry. If false, the function skips loading the molecule.
- _clsclass
Molecule constructor
- Returns
- moleculesMolecule or list of Molecules
a list of Molecule objects is returned.