diff --git a/README.md b/README.md index 624855e..f77b303 100644 --- a/README.md +++ b/README.md @@ -261,10 +261,8 @@ train_test_split_molecules( fingerprint="daylight_fingerprint", fprints_hopts={ "fpSize": 200, - "bitsPerHash": 4, - "useHs": 1, - "tgtDensity": 0.4, - "minSize": 64, + "numBitsPerFeature": 4, + "useHs": True, }, sampler="random", random_state=42, diff --git a/test/functional/test_molecules.py b/test/functional/test_molecules.py index b84decb..a737926 100644 --- a/test/functional/test_molecules.py +++ b/test/functional/test_molecules.py @@ -127,10 +127,8 @@ def test_fprint_hopts(self): fingerprint="topological_fingerprint", fprints_hopts={ "fpSize": 200, - "bitsPerHash": 4, - "useHs": 1, - "tgtDensity": 0.4, - "minSize": 64, + "numBitsPerFeature": 4, + "useHs": True, }, ) @@ -162,10 +160,8 @@ def test_maximum_call(self): fingerprint="topological_fingerprint", fprints_hopts={ "fpSize": 200, - "bitsPerHash": 4, - "useHs": 1, - "tgtDensity": 0.4, - "minSize": 64, + "numBitsPerFeature": 2, + "useHs": True, }, sampler="random", random_state=42,