def matchRangePostQuery(query: FormulaRangeQuery):
logger.debug("Got %r", query)
qD = jsonable_encoder(query)
logger.debug("qD %r", qD)
# ---
ccsw = ChemCompSearchWrapper()
retStatus, matchResultL = ccsw.matchByFormulaRange(qD["query"],
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 testZoomMatchFormula(self):
"""Test formula matching"""
try:
numMolsTest = self.__numMolsTest
ccsw = ChemCompSearchWrapper()
ok = ccsw.readConfig()
self.assertTrue(ok)
ok = ccsw.updateChemCompIndex(useCache=True)
self.assertTrue(ok)
ccIdx = ccsw.getChemCompIndex()
#
logger.debug("ccIdx (%d) keys %r entry %r", len(ccIdx),
list(ccIdx.keys())[:10], ccIdx["000"])
#
logger.info(
"Dependencies loaded - Starting formula test scan of (limit=%r)",
numMolsTest)
for ii, (ccId, idxD) in enumerate(ccIdx.items(), 1):
if numMolsTest and ii > numMolsTest:
break
#
startTime = time.time()
elementRangeD = {
el: {
"min": eCount,
"max": eCount
}
for el, eCount in idxD["type-counts"].items()
}
retStatus, rL = ccsw.matchByFormulaRange(elementRangeD, ccId)
mOk = self.__resultContains(ccId, rL)
self.assertTrue(mOk)
logger.info(
"%s (%d) (%d) (%r) (%.4f secs)",
ccId,
ii,
len(rL),
mOk and retStatus == 0,
time.time() - startTime,
)
except Exception as e:
logger.exception("Failing with %s", str(e))
self.fail()