diff --git a/Code/GraphMol/Fingerprints/Wrap/MorganWrapper.cpp b/Code/GraphMol/Fingerprints/Wrap/MorganWrapper.cpp index 8e0d5ba35..5bdbc9a9b 100644 --- a/Code/GraphMol/Fingerprints/Wrap/MorganWrapper.cpp +++ b/Code/GraphMol/Fingerprints/Wrap/MorganWrapper.cpp @@ -125,7 +125,7 @@ void exportMorgan() { python::return_value_policy()); python::def("GetMorganAtomInvGen", &getMorganAtomInvGen, - (python::arg("includeRingMembership") = false), + (python::arg("includeRingMembership")), "Get a morgan atom invariants generator\n\n" " ARGUMENTS:\n" " - includeRingMembership: if set, whether or not the atom is " diff --git a/Code/GraphMol/Fingerprints/Wrap/testGenerators.py b/Code/GraphMol/Fingerprints/Wrap/testGenerators.py index 693c013f3..c996fc526 100644 --- a/Code/GraphMol/Fingerprints/Wrap/testGenerators.py +++ b/Code/GraphMol/Fingerprints/Wrap/testGenerators.py @@ -70,7 +70,7 @@ class TestCase(unittest.TestCase): nz = fp.GetNonzeroElements() self.assertEqual(len(nz), 14) - invgen = rdFingerprintGenerator.GetMorganAtomInvGen() + invgen = rdFingerprintGenerator.GetMorganAtomInvGen(True) g = rdFingerprintGenerator.GetMorganGenerator(radius=3, atomInvariantsGenerator=invgen) fp = g.GetSparseCountFingerprint(m) nz = fp.GetNonzeroElements() diff --git a/ReleaseNotes.md b/ReleaseNotes.md index 1a7f8ac7c..dd31c0185 100644 --- a/ReleaseNotes.md +++ b/ReleaseNotes.md @@ -23,6 +23,8 @@ Stephen, yuri@FreeBSD atom ranks. - 2D coordinate generation may produce different results for some molecules due to a change in the way the atom ordering is computed in the depiction code. +- The `includeRingMembership` argument to `GetMorganAtomInvGen()` is now mandatory. + Previously, the default value was False. - Default ET-version in `ForceFields::CrystalFF::getExperimentalTorsions()` is changed from 1 to 2.