search(self,
queryMol,
resultsLimit)
Given a query molecule object, return the top scored / similar
results out of the reactant pool, up to resultsLimit items.
__contains__(self,
queryMol)
Do an exact search / lookup.
Given a query molecule object, return the top scored / similar results
out of the reactant pool, up to resultsLimit items. The results should
be 2-ples each consisting of a result molecule object and the similarity
score.
__contains__(self,
queryMol) (In operator)
Do an exact search / lookup. Return true if and only if the queryMol
is found within the reactant pool. Don't just take the first result from
the "search" method, because it turns out multiple results may
yield 1.0 similarity, even if they're not quite exactly what you were
looking for.