remove one example (aa2d5237) · Commits · 钟慕尧 / deepchem

deepchem/trans/tests/test_rxn_transform.py

+0 −8

Original line number	Diff line number	Diff line
		@@ -6,18 +6,10 @@ from deepchem.trans.transformers import RxnSplitTransformer
		reactions: np.ndarray = np.array(
		[
		"CC(C)C[Mg+].CON(C)C(=O)c1ccc(O)nc1>C1CCOC1.[Cl-]>CC(C)CC(=O)c1ccc(O)nc1",
		"CN.O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1>O>CNc1ccc(C(=O)O)cc1[N+](=O)[O-]",
		"CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(N)cc3)cc21.O=CO>>CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(NC=O)cc3)cc21"
		],
		dtype=object)

		# sep_split: Tuple[np.ndarray, ...] = (np.array([['CC(C)C[Mg+].CON(C)C(=O)c1ccc(O)nc1>C1CCOC1.[Cl-]',
		# 'CC(C)CC(=O)c1ccc(O)nc1'],
		# ['CN.O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1>O',
		# 'CNc1ccc(C(=O)O)cc1[N+](=O)[O-]'],
		# ['CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(N)cc3)cc21.O=CO>',
		# 'CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(NC=O)cc3)cc21']], dtype='<U51'), [], [], [])


		class TestRxnSplitTransformer(unittest.TestCase):
		"""Tests the Reaction split transformer for the source/target splitting and

deepchem/trans/transformers.py

+6 −8

Original line number	Diff line number	Diff line
		@@ -2479,8 +2479,9 @@ class RxnSplitTransformer(Transformer):
		string would be reactants>reagents and the target string would be the products.

		The transformer can also separate the reagents from the reactants for a mixed
		training mode. This can be toggled (default True) by setting the value of
		sep_reagent while calling the transformer.
		training mode. During mixed training, the source string is transformed from
		reactants>reagent to reactants.reagent> . This can be toggled (default True)
		by setting the value of sep_reagent while calling the transformer.

		Examples
		--------
		@@ -2490,7 +2491,6 @@ class RxnSplitTransformer(Transformer):
		>>> reactions = np.array(
		[
		"CC(C)C[Mg+].CON(C)C(=O)c1ccc(O)nc1>C1CCOC1.[Cl-]>CC(C)CC(=O)c1ccc(O)nc1",
		"CN.O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1>O>CNc1ccc(C(=O)O)cc1[N+](=O)[O-]",
		"CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(N)cc3)cc21.O=CO>>CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(NC=O)cc3)cc21"
		],
		dtype=object)
		@@ -2499,18 +2499,16 @@ class RxnSplitTransformer(Transformer):
		>>> split_reactions
		(array([['CC(C)C[Mg+].CON(C)C(=O)c1ccc(O)nc1>C1CCOC1.[Cl-]',
		'CC(C)CC(=O)c1ccc(O)nc1'],
		['CN.O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1>O',
		'CNc1ccc(C(=O)O)cc1[N+](=O)[O-]'],
		['CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(N)cc3)cc21.O=CO>',
		'CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(NC=O)cc3)cc21']], dtype='<U51'), array([], dtype=float64), array([], dtype=float64), array([], dtype=float64))
		>>> # When mixed training is diabled.

		When mixed training is diabled, you get the following outputs

		>>> trans_disable = RxnSplitTransformer(sep_reagent=False)
		>>> split_reactions = trans_disable.transform_array(X=reactions, y=np.array([]), w=np.array([]), ids=np.array([]))
		>>> split_reactions
		(array([['CC(C)C[Mg+].CON(C)C(=O)c1ccc(O)nc1.C1CCOC1.[Cl-]>',
		'CC(C)CC(=O)c1ccc(O)nc1'],
		['CN.O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1.O>',
		'CNc1ccc(C(=O)O)cc1[N+](=O)[O-]'],
		['CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(N)cc3)cc21.O=CO>',
		'CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(NC=O)cc3)cc21']], dtype='<U51'), array([], dtype=float64), array([], dtype=float64), array([], dtype=float64))

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