yapf (a5d33bb7) · Commits · 钟慕尧 / deepchem

deepchem/metrics/init.py

+5 −5

Original line number	Diff line number	Diff line
		@@ -106,8 +106,8 @@ def kappa_score(y_true, y_pred):
		observed_agreement = np.true_divide(
		np.count_nonzero(np.equal(yt, yp)), len(yt))
		expected_agreement = np.true_divide(
		np.count_nonzero(yt == 1) * np.count_nonzero(yp == 1) + np.count_nonzero(
		yt == 0) * np.count_nonzero(yp == 0), len(yt)**2)
		np.count_nonzero(yt == 1) * np.count_nonzero(yp == 1) +
		np.count_nonzero(yt == 0) * np.count_nonzero(yp == 0), len(yt)**2)
		kappa = np.true_divide(observed_agreement - expected_agreement,
		1.0 - expected_agreement)
		return kappa
		@@ -229,8 +229,8 @@ class Metric(object):
		if self.compute_energy_metric:
		# TODO(rbharath, joegomes): What is this magic number?
		force_error = self.task_averager(computed_metrics[1:]) * 4961.47596096
		print("Force error (metric: np.mean(%s)): %f kJ/mol/A" %
		(self.name, force_error))
		print("Force error (metric: np.mean(%s)): %f kJ/mol/A" % (self.name,
		force_error))
		return computed_metrics[0]
		elif not per_task_metrics:
		return self.task_averager(computed_metrics)