# !/usr/bin/env python
#
# lookup.py
"""
Lookup properties for compound by name or CAS number.
"""
#
# 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 List, Sequence, Union
# this package
from chemistry_tools.pubchem.compound import Compound
from chemistry_tools.pubchem.description import parse_description, rest_get_description
from chemistry_tools.pubchem.enums import PubChemNamespace
__all__ = ["get_compounds"]
# TODO: xrefs
# TODO: formula search with listkey and pagination https://pubchemdocs.ncbi.nlm.nih.gov/pug-rest$_Toc494865589
[docs]def get_compounds(
identifier: Union[str, int, Sequence[Union[str, int]]],
namespace: Union[PubChemNamespace, str] = PubChemNamespace.name,
) -> List[Compound]:
"""
Returns a list of Compound objects for compounds that match the search criteria.
As more than one compound may be identified the results are returned in a list.
:param identifier: Identifiers (e.g. name, CID) for the compound to look up.
When using the CID namespace data for multiple compounds can be retrieved at once by
supplying either a comma-separated string or a list.
:param namespace: The type of identifier to look up. Valid values are in :class:`~.PubChemNamespace`.
"""
data = rest_get_description(identifier, namespace)
compounds = []
for record in parse_description(data):
compounds.append(Compound(record["Title"], record["CID"], record["Description"]))
return compounds