From f3471f8740c415bc976200fc95326f08af84543a Mon Sep 17 00:00:00 2001 From: Anton Morgunov Date: Fri, 31 May 2024 18:44:25 -0400 Subject: [PATCH] STYLE: remove formatting from test_data --- DirectMultiStep/tests/test_data.py | 613 +---------------------------- 1 file changed, 14 insertions(+), 599 deletions(-) diff --git a/DirectMultiStep/tests/test_data.py b/DirectMultiStep/tests/test_data.py index fd39a09..681b5f9 100644 --- a/DirectMultiStep/tests/test_data.py +++ b/DirectMultiStep/tests/test_data.py @@ -1,605 +1,20 @@ # filtering - -test1_leaves = [ - { - "paRoute": {"smiles": "CC(C)(C)[C@H](N)CO", "type": "mol", "in_stock": True}, - "filtered": {"smiles": "CC(C)(C)[C@H](N)CO"}, - }, - { - "paRoute": {"smiles": "Fc1cnc(Cl)nc1Cl", "type": "mol", "in_stock": True}, - "filtered": {"smiles": "Fc1cnc(Cl)nc1Cl"}, - }, -] - -test2_depth1 = [ - { - "paRoute": { - "smiles": "CC(C)(C)[C@@H](CO)Nc1nc(Cl)ncc1F", - "type": "mol", - "in_stock": False, - "children": [ - { - "type": "reaction", - "smiles": "", - "metadata": { - "smiles": "Cl[c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]1[F:16].[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][OH:7])[NH2:8]>>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][OH:7])[NH:8][c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]1[F:16]", - "rsmi": "Cl[c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]1[F:16].[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][OH:7])[NH2:8]>CCN(CC)CC.CN(C)C=O.Cl.N>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][OH:7])[NH:8][c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]1[F:16]", - "reaction_hash": "JBULSURVMXPBNA-RXMQYKEDSA-N.WHPFEQUEHBULBW-UHFFFAOYSA-N>>YUFRLVWCUYFCMH-SSDOTTSWSA-N", - "ID": "US20140094473A1;0337;1510270", - "RingBreaker": False, - }, - "children": [ - { - "smiles": "CC(C)(C)[C@H](N)CO", - "type": "mol", - "in_stock": True, - }, - { - "smiles": "Fc1cnc(Cl)nc1Cl", - "type": "mol", - "in_stock": True, - }, - ], - } - ], - }, - "filtered": { - "smiles": "CC(C)(C)[C@@H](CO)Nc1nc(Cl)ncc1F", - "children": [ - {"smiles": "CC(C)(C)[C@H](N)CO"}, - {"smiles": "Fc1cnc(Cl)nc1Cl"}, - ], - }, - }, -] - -test3_depth2 = [ - { - "paRoute": { - "smiles": "CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F", - "type": "mol", - "in_stock": False, - "children": [ - { - "type": "reaction", - "smiles": "", - "metadata": { - "smiles": "Cc1ccc(S(=O)(=O)[n:17]2[cH:16][c:15](-[c:14]3[n:13][c:12]([NH:11][C@@H:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:6][S:7]([CH3:8])(=[O:9])=[O:10])[c:27]([F:28])[cH:26][n:25]3)[c:24]3[c:18]2[n:19][cH:20][c:21]([F:22])[cH:23]3)cc1>>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][S:7]([CH3:8])(=[O:9])=[O:10])[NH:11][c:12]1[n:13][c:14](-[c:15]2[cH:16][nH:17][c:18]3[n:19][cH:20][c:21]([F:22])[cH:23][c:24]23)[n:25][cH:26][c:27]1[F:28]", - "rsmi": "Cc1ccc(S(=O)(=O)[n:17]2[cH:16][c:15](-[c:14]3[n:13][c:12]([NH:11][C@@H:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:6][S:7]([CH3:8])(=[O:9])=[O:10])[c:27]([F:28])[cH:26][n:25]3)[c:24]3[c:18]2[n:19][cH:20][c:21]([F:22])[cH:23]3)cc1>C1CCOC1.CO.Cl.N.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][S:7]([CH3:8])(=[O:9])=[O:10])[NH:11][c:12]1[n:13][c:14](-[c:15]2[cH:16][nH:17][c:18]3[n:19][cH:20][c:21]([F:22])[cH:23][c:24]23)[n:25][cH:26][c:27]1[F:28]", - "reaction_hash": "BYRRRVGVJQXRHJ-OAQYLSRUSA-N>>IVAKVHLWFYMRRP-CQSZACIVSA-N", - "ID": "US20140094473A1;0415;1510303", - "RingBreaker": False, - }, - "children": [ - { - "smiles": "Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(C)(=O)=O)C(C)(C)C)n3)c3cc(F)cnc32)cc1", - "type": "mol", - "in_stock": False, - "children": [ - { - "type": "reaction", - "smiles": "", - "metadata": { - "smiles": "CC1(C)OB([c:11]2[cH:10][n:9]([S:6]([c:5]3[cH:4][cH:3][c:2]([CH3:1])[cH:38][cH:37]3)(=[O:7])=[O:8])[c:36]3[c:30]2[cH:31][c:32]([F:33])[cH:34][n:35]3)OC1(C)C.Cl[c:12]1[n:13][cH:14][c:15]([F:16])[c:17]([NH:18][C@H:19]([CH2:20][S:21]([CH3:22])(=[O:23])=[O:24])[C:25]([CH3:26])([CH3:27])[CH3:28])[n:29]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[n:9]2[cH:10][c:11](-[c:12]3[n:13][cH:14][c:15]([F:16])[c:17]([NH:18][C@H:19]([CH2:20][S:21]([CH3:22])(=[O:23])=[O:24])[C:25]([CH3:26])([CH3:27])[CH3:28])[n:29]3)[c:30]3[cH:31][c:32]([F:33])[cH:34][n:35][c:36]23)[cH:37][cH:38]1", - "rsmi": "CC1(C)OB([c:11]2[cH:10][n:9]([S:6]([c:5]3[cH:4][cH:3][c:2]([CH3:1])[cH:38][cH:37]3)(=[O:7])=[O:8])[c:36]3[c:30]2[cH:31][c:32]([F:33])[cH:34][n:35]3)OC1(C)C.Cl[c:12]1[n:13][cH:14][c:15]([F:16])[c:17]([NH:18][C@H:19]([CH2:20][S:21]([CH3:22])(=[O:23])=[O:24])[C:25]([CH3:26])([CH3:27])[CH3:28])[n:29]1>CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=P(O)(O)O.[K+].[K+].[K+].[Pd].[Pd]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[n:9]2[cH:10][c:11](-[c:12]3[n:13][cH:14][c:15]([F:16])[c:17]([NH:18][C@H:19]([CH2:20][S:21]([CH3:22])(=[O:23])=[O:24])[C:25]([CH3:26])([CH3:27])[CH3:28])[n:29]3)[c:30]3[cH:31][c:32]([F:33])[cH:34][n:35][c:36]23)[cH:37][cH:38]1", - "reaction_hash": "LLXFXTYIUJKMBA-MRVPVSSYSA-N.NBTQILYOTKPKRZ-UHFFFAOYSA-N>>BYRRRVGVJQXRHJ-OAQYLSRUSA-N", - "ID": "US20140094473A1;0414;1510302", - "RingBreaker": False, - }, - "children": [ - { - "smiles": "CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F", - "type": "mol", - "in_stock": False, - }, - { - "smiles": "Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1", - "type": "mol", - "in_stock": True, - }, - ], - } - ], - } - ], - } - ], - }, - "filtered": { - "smiles": "CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F", - "children": [ - { - "smiles": "Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(C)(=O)=O)C(C)(C)C)n3)c3cc(F)cnc32)cc1", - "children": [ - {"smiles": "CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F"}, - { - "smiles": "Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1" - }, - ], - } - ], - }, - } -] - - -n1_route_idx0_paRoute = { - "smiles": "CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F", - "type": "mol", - "in_stock": False, - "children": [ - { - "type": "reaction", - "smiles": "", - "metadata": { - "smiles": 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"US20140094473A1;0415;1510303", - "RingBreaker": False, - }, - "children": [ - { - "smiles": "Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(C)(=O)=O)C(C)(C)C)n3)c3cc(F)cnc32)cc1", - "type": "mol", - "in_stock": False, - "children": [ - { - "type": "reaction", - "smiles": "", - "metadata": { - "smiles": "CC1(C)OB([c:11]2[cH:10][n:9]([S:6]([c:5]3[cH:4][cH:3][c:2]([CH3:1])[cH:38][cH:37]3)(=[O:7])=[O:8])[c:36]3[c:30]2[cH:31][c:32]([F:33])[cH:34][n:35]3)OC1(C)C.Cl[c:12]1[n:13][cH:14][c:15]([F:16])[c:17]([NH:18][C@H:19]([CH2:20][S:21]([CH3:22])(=[O:23])=[O:24])[C:25]([CH3:26])([CH3:27])[CH3:28])[n:29]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[n:9]2[cH:10][c:11](-[c:12]3[n:13][cH:14][c:15]([F:16])[c:17]([NH:18][C@H:19]([CH2:20][S:21]([CH3:22])(=[O:23])=[O:24])[C:25]([CH3:26])([CH3:27])[CH3:28])[n:29]3)[c:30]3[cH:31][c:32]([F:33])[cH:34][n:35][c:36]23)[cH:37][cH:38]1", - "rsmi": 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"type": "mol", - "in_stock": False, - "children": [ - { - "type": "reaction", - "smiles": "", - "metadata": { - "smiles": "I[CH3:1].[SH:2][CH2:3][C@@H:4]([NH:5][c:6]1[n:7][c:8]([Cl:9])[n:10][cH:11][c:12]1[F:13])[C:14]([CH3:15])([CH3:16])[CH3:17]>>[CH3:1][S:2][CH2:3][C@@H:4]([NH:5][c:6]1[n:7][c:8]([Cl:9])[n:10][cH:11][c:12]1[F:13])[C:14]([CH3:15])([CH3:16])[CH3:17]", - "rsmi": "I[CH3:1].[SH:2][CH2:3][C@@H:4]([NH:5][c:6]1[n:7][c:8]([Cl:9])[n:10][cH:11][c:12]1[F:13])[C:14]([CH3:15])([CH3:16])[CH3:17]>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][S:2][CH2:3][C@@H:4]([NH:5][c:6]1[n:7][c:8]([Cl:9])[n:10][cH:11][c:12]1[F:13])[C:14]([CH3:15])([CH3:16])[CH3:17]", - "reaction_hash": "BOKGEBFFQFYPJZ-SSDOTTSWSA-N.INQOMBQAUSQDDS-UHFFFAOYSA-N>>SPMAUDSBFHMZDG-MRVPVSSYSA-N", - "ID": "US20140094473A1;0412;1510300", - "RingBreaker": False, - }, - "children": [ - { - "smiles": "CC(C)(C)[C@@H](CS)Nc1nc(Cl)ncc1F", - "type": "mol", - "in_stock": False, - "children": [ - { - "type": "reaction", - "smiles": "", - 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+n1_route_idx0_out={"smiles":"CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F","children":[{"smiles":"Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(C)(=O)=O)C(C)(C)C)n3)c3cc(F)cnc32)cc1","children":[{"smiles":"CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F","children":[{"smiles":"CSC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C","children":[{"smiles":"CC(C)(C)[C@@H](CS)Nc1nc(Cl)ncc1F","children":[{"smiles":"CC(=O)SC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C","children":[{"smiles":"CC(C)(C)[C@@H](COS(C)(=O)=O)Nc1nc(Cl)ncc1F","children":[{"smiles":"CC(C)(C)[C@@H](CO)Nc1nc(Cl)ncc1F","children":[{"smiles":"CC(C)(C)[C@H](N)CO"},{"smiles":"Fc1cnc(Cl)nc1Cl"},],},{"smiles":"CS(=O)(=O)Cl"},],},{"smiles":"CC(O)=S"},],}],},{"smiles":"CI"},],},{"smiles":"O=S(O)OO"},],},{"smiles":"Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1"}]}]} test4_n1route0 = [{"paRoute": n1_route_idx0_paRoute, "filtered": n1_route_idx0_out}] +test5_depth0_leaves=[{"filtered":test1_leaves[0]["filtered"],"leaves":["CC(C)(C)[C@H](N)CO"],},{"filtered":test1_leaves[1]["filtered"],"leaves":["Fc1cnc(Cl)nc1Cl"],},] -test5_depth0_leaves = [ - { - "filtered": test1_leaves[0]["filtered"], - "leaves": ["CC(C)(C)[C@H](N)CO"], - }, - { - "filtered": test1_leaves[1]["filtered"], - "leaves": ["Fc1cnc(Cl)nc1Cl"], - }, -] - -test6_depth1_leaves = [ - { - "filtered": test2_depth1[0]["filtered"], - "leaves": ["CC(C)(C)[C@H](N)CO", "Fc1cnc(Cl)nc1Cl"], - } -] - -test7_depth2_leaves = [ - { - "filtered": test3_depth2[0]["filtered"], - "leaves": [ - "CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F", - "Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1", - ], - } -] - -test8_n1route_leaves = [ - { - "filtered": n1_route_idx0_out, - "leaves": [ - "CC(C)(C)[C@H](N)CO", - "Fc1cnc(Cl)nc1Cl", - "CS(=O)(=O)Cl", - "CC(O)=S", - "CI", - "O=S(O)OO", - "Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1", - ], - } -] - -test9_tknz_smiles = [ - ( - "COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2", - [ - "", - "C", - "O", - "C", - "(", - "=", - "O", - ")", - "c", - "1", - "c", - "c", - "2", - "c", - "(", - "c", - "c", - "1", - "[", - "N", - "+", - "]", - "(", - "=", - "O", - ")", - "[", - "O", - "-", - "]", - ")", - "O", - "C", - "C", - "O", - "2", - "?", - ], - ), - ("BrCCBr", ["", "B", "r", "C", "C", "B", "r", "?"]), -] +test6_depth1_leaves=[{"filtered":test2_depth1[0]["filtered"],"leaves":["CC(C)(C)[C@H](N)CO","Fc1cnc(Cl)nc1Cl"],}] +test7_depth2_leaves=[{"filtered":test3_depth2[0]["filtered"],"leaves":["CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F","Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1",],}] +test8_n1route_leaves=[{"filtered":n1_route_idx0_out,"leaves":["CC(C)(C)[C@H](N)CO","Fc1cnc(Cl)nc1Cl","CS(=O)(=O)Cl","CC(O)=S","CI","O=S(O)OO","Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1",],}] +test9_tknz_smiles = [("COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2",["","C","O","C","(","=","O",")","c","1","c","c","2","c","(","c","c","1","[","N","+","]","(","=","O",")","[","O","-","]",")","O","C","C","O","2","?",],),("BrCCBr", ["", "B", "r", "C", "C", "B", "r", "?"]),] path_string_1 = "{'smiles':'COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2','children':[{'smiles':'COC(=O)c1ccc2c(c1)OCCO2','children':[{'smiles':'COC(=O)c1ccc(O)c(O)c1'},{'smiles':'BrCCBr'}]},{'smiles':'O=[N+]([O-])O'}]}" -path_string_1_tknz = [ - "", - "{", - "'smiles':", - "'", - "C", - "O", - "C", - "(", - "=", - "O", - ")", - "c", - "1", - "c", - "c", - "2", - "c", - "(", - "c", - "c", - "1", - "[", - "N", - "+", - "]", - "(", - "=", - "O", - ")", - "[", - "O", - "-", - "]", - ")", - "O", - "C", - "C", - "O", - "2", - "'", - ",", - "'children':", - "[", - "{", - "'smiles':", - "'", - "C", - "O", - "C", - "(", - "=", - "O", - ")", - "c", - "1", - "c", - "c", - "c", - "2", - "c", - "(", - "c", - "1", - ")", - "O", - "C", - "C", - "O", - "2", - "'", - ",", - "'children':", - "[", - "{", - "'smiles':", - "'", - "C", - "O", - "C", - "(", - "=", - "O", - ")", - "c", - "1", - "c", - "c", - "c", - "(", - "O", - ")", - "c", - "(", - "O", - ")", - "c", - "1", - "'", - "}", - ",", - "{", - "'smiles':", - "'", - "B", - "r", - "C", - "C", - "B", - "r", - "'", - "}", - "]", - "}", - ",", - "{", - "'smiles':", - "'", - "O", - "=", - "[", - "N", - "+", - "]", - "(", - "[", - "O", - "-", - "]", - ")", - "O", - "'", - "}", - "]", - "}", - "?", -] -test10_tknz_path = [ - (path_string_1, path_string_1_tknz), -] +path_string_1_tknz = ["","{","'smiles':","'","C","O","C","(","=","O",")","c","1","c","c","2","c","(","c","c","1","[","N","+","]","(","=","O",")","[","O","-","]",")","O","C","C","O","2","'",",","'children':","[","{","'smiles':","'","C","O","C","(","=","O",")","c","1","c","c","c","2","c","(","c","1",")","O","C","C","O","2","'",",","'children':","[","{","'smiles':","'","C","O","C","(","=","O",")","c","1","c","c","c","(","O",")","c","(","O",")","c","1","'","}",",","{","'smiles':","'","B","r","C","C","B","r","'","}","]","}",",","{","'smiles':","'","O","=","[","N","+","]","(","[","O","-","]",")","O","'","}","]","}","?",] +test10_tknz_path = [(path_string_1, path_string_1_tknz)] +# fmt:on