Source code for chemistry_tools.pubchem.enums

#!/usr/bin/env python3
#
#  enums.py
"""
Enumerations.
"""
#
#  Copyright (c) 2020 Dominic Davis-Foster <dominic@davis-foster.co.uk>
#
#  This program is free software; you can redistribute it and/or modify
#  it under the terms of the GNU Lesser General Public License as published by
#  the Free Software Foundation; either version 3 of the License, or
#  (at your option) any later version.
#
#  This program is distributed in the hope that it will be useful,
#  but WITHOUT ANY WARRANTY; without even the implied warranty of
#  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
#  GNU Lesser General Public License for more details.
#
#  You should have received a copy of the GNU Lesser General Public License
#  along with this program; if not, write to the Free Software
#  Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston,
#  MA 02110-1301, USA.
#

# stdlib
from typing import Any

# 3rd party
from enum_tools import IntEnum, StrEnum

__all__ = ["PubChemNamespace", "PubChemFormats", "CoordinateType"]


class PubChemNamespace(StrEnum):
	"""
	Enumeration of possible values for the PubChem namespace.
	"""

	CID = Cid = cid = "cid", "PubChem Compound ID"
	Name = NAME = name = "name", "Compound Name"
	SMILES = Smiles = smiles = "smiles", "SMILES String"
	INCHIKEY = Inchikey = inchikey = "inchikey", "InChI Key"

	# INCHI = Inchi = inchi = "inchi"# TODO: requires argument
	# Formula = FORMULA = formula = "formula"
	# SDF = Sdf = sdf = "sdf"

	# TODO: listkey for formula lookup https://pubchemdocs.ncbi.nlm.nih.gov/pug-rest$_Toc494865583

	def __new__(cls, value: str, doc: str):  # noqa: D102
		obj = str.__new__(cls, value)  # noqa
		obj._value_ = value
		obj.__doc__ = doc
		return obj

	@classmethod
	def is_valid_value(cls, value: Any) -> bool:
		"""
		Returns whether the value is a valid member of this :class:`enum.Enum`.

		:param value:
		"""

		return str(value) in {str(item) for item in PubChemNamespace}


# @document_enum
class PubChemFormats(StrEnum):
	"""
	Enumeration of supported formats for the PubChem REST API.
	"""

	JSON = Json = json = "JSON"
	XML = Xml = xml = "XML"
	CSV = csv = Csv = "CSV"
	PNG = png = Png = "PNG"

	def __new__(cls, value: str):  # noqa: D102
		obj = str.__new__(cls, value)  # noqa
		obj._value_ = value
		obj.__doc__ = f"{value} Format"
		return obj

	@classmethod
	def is_valid_value(cls, value: Any) -> bool:
		"""
		Returns whether the value is a valid member of this :class:`enum.Enum`.

		:param value:
		"""

		return str(value).upper() in {str(item) for item in PubChemFormats}


class CoordinateType(IntEnum):
	"""
	Enumeration of valid values for the coordinate type.
	"""

	TWO_D = 1
	THREE_D = 2
	SUBMITTED = 3
	EXPERIMENTAL = 4
	COMPUTED = 5
	STANDARDIZED = 6
	AUGMENTED = 7
	ALIGNED = 8
	COMPACT = 9
	UNITS_ANGSTROMS = 10
	UNITS_NANOMETERS = 11
	UNITS_PIXEL = 12
	UNITS_POINTS = 13
	UNITS_STDBONDS = 14
	UNITS_UNKNOWN = 255

	@classmethod
	def is_valid_value(cls, value: Any) -> bool:
		"""
		Returns whether the value is a valid member of this :class:`enum.Enum`.

		:param value:
		"""

		return str(value).upper() in {str(item) for item in CoordinateType}