add reagent sep toggle (971eee59) · Commits · 钟慕尧 / deepchem

deepchem/trans/transformers.py

+7 −6

Original line number	Diff line number	Diff line
		@@ -2488,10 +2488,12 @@ class RxnSplitTransformer(Transformer):

		"""

		def __init__(self):
		def __init__(self, sep_reagent: bool):
		# the transformer would have to split the source and target sequences
		# would also consider adding the option of separating the reagent here.
		pass

		self.sep_reagent = sep_reagent
		super(RxnSplitTransformer, self).__init__(transform_X=True, dataset=dataset)

		def transform_array(
		self, X: np.ndarray, y: np.ndarray, w: np.ndarray,
		@@ -2525,11 +2527,10 @@ class RxnSplitTransformer(Transformer):
		reagent = list(map(lambda x: x.split('>')[1], X))
		product = list(map(lambda x: x.split('>')[2], X))

		if sep_reagent:
		if self.sep_reagent:
		source = [x + '>' + y for x,y in zip(reactant, reagent)]

		else:
		source = [x + '.' + y + '>' if not y else x + '>' + y for x,y in zip(reactant, reagent)]
		source = [x + '.' + y + '>' if y else x + '>' + y for x,y in zip(reactant, reagent)]

		target = product