fixed test (d09a41f4) · Commits · 钟慕尧 / deepchem

deepchem/trans/tests/membrane_permeability.sdf

0 → 100644

+218 −0

Original line number	Original line	Diff line number	Diff line
			10_filipski_40
			RDKit 3D

			48 50 0 0 1 0 0 0 0 0999 V2000
			9.1378 -7.4697 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
			9.0300 -8.7563 -1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
			10.1829 -9.4791 -2.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
			11.4593 -8.9144 -1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
			11.5888 -7.6306 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
			10.4211 -6.9229 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
			8.0685 -6.6893 -0.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
			6.7356 -7.1730 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
			5.8194 -5.9457 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
			6.3937 -8.1606 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
			10.0417 -10.7213 -2.6806 O 0 0 0 0 0 0 0 0 0 0 0 0
			10.6226 -11.7880 -2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
			11.4794 -12.6365 -2.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
			12.0777 -13.7503 -2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
			11.8056 -14.0231 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
			10.9593 -13.1740 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
			10.3610 -12.0614 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
			12.5981 -15.4211 0.0061 S 0 0 0 0 0 0 0 0 0 0 0 0
			14.1883 -14.7546 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
			11.8095 -15.8020 1.1921 O 0 0 0 0 0 0 0 0 0 0 0 0
			12.8865 -16.4503 -1.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
			12.9447 -7.0276 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
			14.1048 -7.6753 -1.5778 N 0 0 0 0 0 0 0 0 0 0 0 0
			15.3664 -7.2188 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
			15.4761 -5.9335 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
			14.3478 -5.3279 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
			13.0801 -5.8841 -0.5185 N 0 0 0 0 0 0 0 0 0 0 0 0
			16.3235 -7.8662 -1.8727 O 0 0 0 0 0 0 0 0 0 0 0 0
			17.0235 -5.2108 -0.4863 Cl 0 0 0 0 0 0 0 0 0 0 0 0
			8.0727 -9.2223 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
			12.3294 -9.4833 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
			10.5000 -5.9395 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
			6.5963 -7.6418 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
			4.7728 -6.2316 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
			5.9216 -5.4076 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
			6.0566 -5.2512 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
			7.0376 -9.0392 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
			6.4989 -7.6921 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
			5.3655 -8.5122 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
			11.6797 -12.4320 -3.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
			12.7400 -14.3980 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
			10.7684 -13.3823 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
			9.7026 -11.4187 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
			14.7527 -14.3892 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
			13.9992 -13.9328 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
			14.7461 -15.5395 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
			13.9997 -8.5573 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
			14.3815 -4.3776 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
			1 2 2 0
			1 6 1 0
			1 7 1 0
			2 3 1 0
			2 30 1 0
			3 4 2 0
			3 11 1 0
			4 5 1 0
			4 31 1 0
			5 6 2 0
			5 22 1 0
			6 32 1 0
			7 8 1 0
			8 9 1 0
			8 10 1 0
			8 33 1 0
			9 34 1 0
			9 35 1 0
			9 36 1 0
			10 37 1 0
			10 38 1 0
			10 39 1 0
			11 12 1 0
			12 13 2 0
			12 17 1 0
			13 14 1 0
			13 40 1 0
			14 15 2 0
			14 41 1 0
			15 16 1 0
			15 18 1 0
			16 17 2 0
			16 42 1 0
			17 43 1 0
			18 19 1 0
			18 20 2 0
			18 21 2 0
			19 44 1 0
			19 45 1 0
			19 46 1 0
			22 23 1 0
			22 27 2 0
			23 24 1 0
			23 47 1 0
			24 25 1 0
			24 28 2 0
			25 26 2 0
			25 29 1 0
			26 27 1 0
			26 48 1 0
			M END
			> <LogP(RRCK)> (1)
			-5.08

			$$$$
			10_filipski_42
			RDKit 3D

			50 52 0 0 1 0 0 0 0 0999 V2000
			8.8247 -7.3140 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
			8.7978 -8.6432 -1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
			9.9897 -9.2996 -2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
			11.2249 -8.6287 -2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
			11.2728 -7.3060 -1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
			10.0677 -6.6605 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
			7.7116 -6.5895 -0.8917 O 0 0 0 0 0 0 0 0 0 0 0 0
			6.4156 -7.1795 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
			5.4127 -6.0219 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
			6.1822 -8.1019 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
			9.9229 -10.5823 -2.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
			10.6835 -11.5390 -1.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
			11.6377 -12.2535 -2.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
			12.4273 -13.2459 -2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
			12.2573 -13.5245 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
			11.3014 -12.8190 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
			10.5113 -11.8283 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
			13.2741 -14.7862 0.0266 S 0 0 0 0 0 0 0 0 0 0 0 0
			14.8007 -14.0207 0.1586 N 0 0 0 0 0 0 0 0 0 0 0 0
			12.8065 -15.0295 1.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
			13.4508 -15.9197 -0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
			12.5842 -6.5952 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
			13.7938 -7.3067 -1.3965 N 0 0 0 0 0 0 0 0 0 0 0 0
			15.0231 -6.7649 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
			15.0328 -5.3156 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
			13.8624 -4.6467 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
			12.6344 -5.3016 -1.2387 N 0 0 0 0 0 0 0 0 0 0 0 0
			16.0372 -7.4655 -1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
			15.8470 -14.7127 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
			7.8748 -9.1913 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
			12.1279 -9.1407 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
			10.0889 -5.6466 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
			6.2849 -7.7285 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
			4.3881 -6.3892 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
			5.4925 -5.4156 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
			5.5848 -5.3681 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
			6.8956 -8.9248 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
			6.2739 -7.5525 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
			5.1840 -8.5392 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
			11.7650 -12.0392 -3.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
			13.1598 -13.7962 -2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
			11.1770 -13.0389 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
			9.7750 -11.2901 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
			15.1266 -13.7716 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
			13.7507 -8.3089 -1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
			15.9705 -4.7876 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
			13.8284 -3.5714 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
			16.0696 -15.6784 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
			16.7610 -14.1182 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
			15.5270 -14.8822 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
			1 2 2 0
			1 6 1 0
			1 7 1 0
			2 3 1 0
			2 30 1 0
			3 4 2 0
			3 11 1 0
			4 5 1 0
			4 31 1 0
			5 6 2 0
			5 22 1 0
			6 32 1 0
			7 8 1 0
			8 9 1 0
			8 10 1 0
			8 33 1 0
			9 34 1 0
			9 35 1 0
			9 36 1 0
			10 37 1 0
			10 38 1 0
			10 39 1 0
			11 12 1 0
			12 13 2 0
			12 17 1 0
			13 14 1 0
			13 40 1 0
			14 15 2 0
			14 41 1 0
			15 16 1 0
			15 18 1 0
			16 17 2 0
			16 42 1 0
			17 43 1 0
			18 19 1 0
			18 20 2 0
			18 21 2 0
			19 29 1 0
			19 44 1 0
			22 23 1 0
			22 27 2 0
			23 24 1 0
			23 45 1 0
			24 25 1 0
			24 28 2 0
			25 26 2 0
			25 46 1 0
			26 27 1 0
			26 47 1 0
			29 48 1 0
			29 49 1 0
			29 50 1 0
			M END
			> <LogP(RRCK)> (2)
			-4.82

			$$$$

deepchem/trans/tests/test_flattening.py

+3 −3

Original line number	Original line	Diff line number	Diff line
	@@ -18,11 +18,11 @@ def test_flattening_with_csv_load():


	def test_flattening_with_sdf_load():		def test_flattening_with_sdf_load():
	current_dir = os.path.dirname(os.path.realpath(__file__))		cur_dir = os.path.dirname(os.path.realpath(__file__))
	featurizer = dc.feat.ConvMolFeaturizer(per_atom_fragmentation=True)		featurizer = dc.feat.ConvMolFeaturizer(per_atom_fragmentation=True)
	loader = dc.data.SDFLoader([], featurizer=featurizer, sanitize=True)		loader = dc.data.SDFLoader([], featurizer=featurizer, sanitize=True)
	dataset = loader.create_dataset(		dataset = loader.create_dataset(
	os.path.join(current_dir, "membrane_permeability.sdf"))		os.path.join(cur_dir, "membrane_permeability.sdf"))
	transformer = dc.trans.FlatteningTransformer(dataset=dataset)		transformer = dc.trans.FlatteningTransformer(dataset=dataset)
	frag_dataset = transformer.transform(dataset)		frag_dataset = transformer.transform(dataset)
	assert len(frag_dataset) == 96		assert len(frag_dataset) == 98

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