Data¶

Locators for the data files bundled with MolPy — built-in force fields (oplsaa.xml, clp.xml, tip3p.xml, alpha.ff, …) and other packaged assets. These helpers return filesystem paths you can hand to a reader; they do not parse anything themselves. Available via import molpy as mp (mp.data.get_forcefield_path).

Quick reference¶

Symbol	Summary	Preferred for
`get_forcefield_path(name)`	Path to a bundled force-field file	Loading a built-in force field
`list_forcefields()`	Names of the bundled force fields	Discovering what ships with MolPy
`get_path(name)`	Path to any bundled data file	Accessing a packaged asset
`list_files()`	Names of all bundled data files	Enumerating packaged assets
`exists(name)`	Whether a bundled file is present	Guarding optional assets

import molpy as mp

ff = mp.io.read_xml_forcefield(mp.data.get_forcefield_path("oplsaa.xml"))

Full API¶

data ¶

MolPy Data Module - Access to built-in data files.

This module provides a unified interface for accessing built-in data files such as force field parameters, molecule templates, and other resources.

Usage

from molpy.data import get_path, list_files from molpy.data.forcefield import get_forcefield_path

Get path to a data file¶

path = get_path("forcefield/oplsaa.xml")

List available files in a subdirectory¶

files = list_files("forcefield")

Get force field path (convenience function)¶

ff_path = get_forcefield_path("oplsaa.xml")

exists ¶

exists(relative_path)

Check if a data file exists.

Parameters:

Name	Type	Description	Default
`relative_path`	`str \| Path`	Relative path to the data file	required

Returns:

Type	Description
`bool`	True if the file exists, False otherwise

Examples:

>>> from molpy.data import exists
>>> if exists("forcefield/oplsaa.xml"):
...     print("File exists")

get_forcefield_path ¶

get_forcefield_path(filename)

Get the path to a force field file.

Parameters:

Name	Type	Description	Default
`filename`	`str`	Name of the force field file (e.g., "oplsaa.xml")	required

Returns:

Type	Description
`Path`	Path object pointing to the force field file

Raises:

Type	Description
`FileNotFoundError`	If the file does not exist

Examples:

>>> from molpy.data import get_forcefield_path
>>> path = get_forcefield_path("oplsaa.xml")
>>> print(path)
/path/to/molpy/data/forcefield/oplsaa.xml

get_path ¶

get_path(relative_path)

Get the absolute path to a data file.

Parameters:

Name	Type	Description	Default
`relative_path`	`str \| Path`	Relative path to the data file (e.g., "forcefield/oplsaa.xml")	required

Returns:

Type	Description
`Path`	Path object pointing to the data file

Raises:

Type	Description
`FileNotFoundError`	If the file does not exist

Examples:

>>> from molpy.data import get_path
>>> path = get_path("forcefield/oplsaa.xml")
>>> print(path)
/path/to/molpy/data/forcefield/oplsaa.xml

list_files ¶

list_files(subdirectory='', exclude_python=True)

List all files in a data subdirectory.

Parameters:

Name	Type	Description	Default
`subdirectory`	`str \| Path`	Subdirectory to list (e.g., "forcefield"), empty string for root	`''`
`exclude_python`	`bool`	If True, exclude Python files (init.py, *.py, etc.)	`True`

Yields:

Type	Description
`str`	Relative paths to files in the subdirectory

Examples:

>>> from molpy.data import list_files
>>> for file in list_files("forcefield"):
...     print(file)
forcefield/oplsaa.xml
forcefield/tip3p.xml

list_forcefields ¶

list_forcefields()

List all available force field files.

Returns:

Type	Description
`list[str]`	List of force field filenames

Examples:

>>> from molpy.data import list_forcefields
>>> forcefields = list_forcefields()
>>> print(forcefields)
['oplsaa.xml', 'tip3p.xml']