Removing some left over 'infinity' strings (139792e3) · Commits · 钟慕尧 / deepchem

deepchem/feat/graph_features.py

+3 −7

Original line number	Diff line number	Diff line
		@@ -446,8 +446,7 @@ def max_pair_distance_pairs(mol: RDKitMol,
		max_distance = N
		elif max_pair_distance is not None and max_pair_distance <= 0:
		raise ValueError(
		"max_pair_distance must either be a positive integer or the string 'infinity'"
		)
		"max_pair_distance must either be a positive integer or None")
		elif max_pair_distance is not None:
		max_distance = max_pair_distance
		adj = rdmolops.GetAdjacencyMatrix(mol)
		@@ -813,12 +812,9 @@ class WeaveFeaturizer(MolecularFeaturizer):
		self.explicit_H = explicit_H
		# If uses use_chirality
		self.use_chirality = use_chirality
		if (isinstance(max_pair_distance, int) and
		max_pair_distance <= 0) or (isinstance(max_pair_distance, str) and
		max_pair_distance != "infinity"):
		if isinstance(max_pair_distance, int) and max_pair_distance <= 0:
		raise ValueError(
		"max_pair_distance must either be a positive integer or the string 'infinity'"
		)
		"max_pair_distance must either be a positive integer or None")
		self.max_pair_distance = max_pair_distance
		if self.use_chirality:
		self.bt_len = int(GraphConvConstants.bond_fdim_base) + len(

+1 −1

Original line number	Diff line number	Diff line
		@@ -295,7 +295,7 @@ class WeaveModel(KerasModel):
		pair_feat: np.ndarray
		Of shape `(N_pairs, N_pair_feat)`. Note that `N_pairs` will depend on
		the number of pairs being considered. If `max_pair_distance` is
		"infinity", then this will be `N_atoms**2`. Else it will be the number
		`None`, then this will be `N_atoms**2`. Else it will be the number
		of pairs within the specifed graph distance.
		pair_split: np.ndarray
		Of shape `(N_pairs,)`. The i-th entry in this array will tell you the