openforcefield.utils.toolkits.ToolkitWrapper

class openforcefield.utils.toolkits.ToolkitWrapper

Toolkit wrapper base class.

Warning

This API is experimental and subject to change.

Attributes

toolkit_file_read_formats

List of file formats that this toolkit can read.

toolkit_file_write_formats

List of file formats that this toolkit can write.

toolkit_installation_instructions

classmethod(function) -> method

toolkit_name

The name of the toolkit wrapped by this class.

Methods

from_file(file_path, file_format[, …])	Return an openforcefield.topology.Molecule from a file using this toolkit.
from_file_obj(file_obj, file_format[, …])	Return an openforcefield.topology.Molecule from a file-like object (an object with a “.read()” method using this
is_available()	Check whether the corresponding toolkit can be imported
requires_toolkit()

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(*args, **kwargs)	Initialize self.
from_file(file_path, file_format[, …])	Return an openforcefield.topology.Molecule from a file using this toolkit.
from_file_obj(file_obj, file_format[, …])	Return an openforcefield.topology.Molecule from a file-like object (an object with a “.read()” method using this
is_available()	Check whether the corresponding toolkit can be imported
requires_toolkit()

Attributes

toolkit_file_read_formats	List of file formats that this toolkit can read.
toolkit_file_write_formats	List of file formats that this toolkit can write.
toolkit_installation_instructions	classmethod(function) -> method
toolkit_name	The name of the toolkit wrapped by this class.