def matchPostQuery(query: FormulaQuery):
logger.debug("Got %r", query)
qD = jsonable_encoder(query)
logger.info("qD %r", qD)
#
# ---
ccsw = ChemCompSearchWrapper()
retStatus, matchResultL = ccsw.matchByFormula(
qD["query"], matchSubset=qD["matchSubset"])
logger.info("Results (%r) rL (%d)", retStatus, len(matchResultL))
rL = [mr.ccId for mr in matchResultL]
# ---
return {"query": qD["query"], "matchedIdList": rL}
def matchGetQuery(
query: str = Query(None,
title="Molecular formula",
description="Molecular formula (ex. C8H9NO2)",
example="C8H9NO2"),
matchSubset: bool = Query(
False,
title="Formula subsets",
description=
"Find formulas satisfying only the subset of query the conditions",
example=False),
):
logger.debug("Got %r", query)
# ---
ccsw = ChemCompSearchWrapper()
logger.debug("matchSubset %r", matchSubset)
retStatus, matchResultL = ccsw.matchByFormula(query,
matchSubset=matchSubset)
logger.info("Results (%r) rL (%d)", retStatus, len(matchResultL))
rL = [mr.ccId for mr in matchResultL]
# ---
return {"query": query, "matchedIdList": rL}