diff --git a/retropath2_wrapper/RetroPath2.py b/retropath2_wrapper/RetroPath2.py index 1d85a51..48713f3 100644 --- a/retropath2_wrapper/RetroPath2.py +++ b/retropath2_wrapper/RetroPath2.py @@ -142,7 +142,7 @@ def retropath2( kvars: Dict = None, max_steps: int = 3, topx: int = 100, - dmin: int = 0, dmax: int = 100, + dmin: int = 0, dmax: int = 1000, mwmax_source: int = 1000, msc_timeout: int = DEFAULT_MSC_TIMEOUT, logger: Logger = getLogger(__name__) diff --git a/retropath2_wrapper/__main__.py b/retropath2_wrapper/__main__.py index 0ee8aa5..948f2c1 100644 --- a/retropath2_wrapper/__main__.py +++ b/retropath2_wrapper/__main__.py @@ -1,6 +1,6 @@ #!/usr/bin/env python - +import sys from os import ( path as os_path, mkdir as os_mkdir, @@ -71,7 +71,7 @@ def _cli(): if args.log.lower() in ['silent', 'quiet'] or args.silent: args.log = 'CRITICAL' - + # Create logger logger = create_logger(parser.prog, args.log) @@ -134,7 +134,7 @@ def check_results( ) -> int: # Check if any result has been found - r_code = check_scope(result_files['outdir'], logger) + r_code = check_scope(result_files['outdir'], logger) return r_code @@ -202,4 +202,4 @@ def parse_and_check_args( if __name__ == '__main__': - _cli() + sys.exit(_cli()) diff --git a/tests/data/lycopene/out/r20220104/results.7325.csv b/tests/data/lycopene/out/r20220104/results.7325.csv index 1e3a0b5..79e3cd2 100644 --- a/tests/data/lycopene/out/r20220104/results.7325.csv +++ b/tests/data/lycopene/out/r20220104/results.7325.csv @@ -1,2169 +1,35 @@ "Initial source","Transformation ID","Reaction SMILES","Substrate SMILES","Substrate InChI","Product SMILES","Product InChI","In Sink","Sink name","Diameter","Rule ID","EC number","Score","Iteration" 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RR-02-da22e363b1f33d03-12-F]","[1.1.1.-, 1.1.1.300, 1.1.1, 1.1.1.105, 1.1.1.21]","0.7781512503836436","2" -"[target]","TRS_0_2_795","[H]OC([H])([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]>>[H+].[H]C(=O)C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H].[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H]","[H]OC([H])([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H30O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h7-9,11-15,21H,6,10,16H2,1-5H3","[H+]","InChI=1S","1","[MNXM1]","12","[RR-02-782d02ed62dc1a4e-12-F, RR-02-b247e74c4d1554f9-12-F]","[1.1.1.1, 1.1.1.105, 1.1.1.-, 1.1.1.315, 1.1.1]","0.7781512503836436","2" -"[target]","TRS_0_2_795","[H]OC([H])([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]>>[H+].[H]C(=O)C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H].[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H]","[H]OC([H])([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H30O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h7-9,11-15,21H,6,10,16H2,1-5H3","[H]C(=O)C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H28O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h7-9,11-16H,6,10H2,1-5H3","0","[None]","12","[RR-02-782d02ed62dc1a4e-12-F, 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-"[target]","TRS_0_2_844","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]N=c1nc(O[H])c2nc([H])n(C3([H])OC([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])(O[H])C3([H])O[H])c2n1[H].[H]OP(=O)(O[H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","[H]N=c1nc(O[H])c2nc([H])n(C3([H])OC([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])(O[H])C3([H])O[H])c2n1[H]","InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)","1","[MNXM113]","12","[RR-02-31785c3a98d9e8c8-12-F]","[2.7.4.8]","2.222716471147584","2" -"[target]","TRS_0_2_845","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]N=c1nc(O[H])c2nc([H])n(C3([H])OC([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])(O[H])C3([H])[H])c2n1[H].[H]OP(=O)(O[H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","[H]N=c1nc(O[H])c2nc([H])n(C3([H])OC([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])(O[H])C3([H])[H])c2n1[H]","InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)","1","[MNXM546]","12","[RR-02-134bedc81e84a864-12-F]","[NOEC]","3.8716313045375537","2" -"[target]","TRS_0_2_846","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]N=c1nc(O[H])n(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OP(=O)(O[H])O[H])C([H])(O[H])C2([H])O[H])c([H])c1[H].[H]OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","[H]N=c1nc(O[H])n(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OP(=O)(O[H])O[H])C([H])(O[H])C2([H])O[H])c([H])c1[H]","InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)","1","[MNXM63]","12","[RR-02-41e97ea6d4f70498-12-F, RR-02-957e4a0f097c16eb-12-F]","[2.7.4, NOEC]","3.104487111312394","2" -"[target]","TRS_0_2_847","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]N=c1nc(O[H])n(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])(O[H])C2([H])O[H])c([H])c1[H].[H]OP(=O)(O[H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","[H]N=c1nc(O[H])n(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])(O[H])C2([H])O[H])c([H])c1[H]","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)","1","[MNXM31]","12","[RR-02-9d01bc6ec1bfa151-12-F, RR-02-2fd164e70fffe359-12-F, RR-02-22acae13baa77515-12-F, RR-02-73e72adbcebe4686-12-F, RR-02-10a1c98cf3bbf988-12-F]","[NOEC, 2.7.4.14]","2.5263392773898445","2" -"[target]","TRS_0_2_848","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]N=c1nc(O[H])n(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])(O[H])C2([H])[H])c([H])c1[H].[H]OP(=O)(O[H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","[H]N=c1nc(O[H])n(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])(O[H])C2([H])[H])c([H])c1[H]","InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)","1","[MNXM266]","12","[RR-02-39fca77e7ffdc0f3-12-F, RR-02-f229f125d844cb8a-12-F]","[NOEC]","3.8716313045375537","2" -"[target]","TRS_0_2_849","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]N=c1nc(O[H])n(C2([H])OC([H])(C([H])([H])O[H])C([H])(O[H])C2([H])O[H])c([H])c1[H].[H]OP(=O)(O[H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","[H]N=c1nc(O[H])n(C2([H])OC([H])(C([H])([H])O[H])C([H])(O[H])C2([H])O[H])c([H])c1[H]","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)","1","[MNXM338]","12","[RR-02-40b005e38fcaccc0-12-F, 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RR-02-0351542ed10fdadf-12-F]","[2.5.1.82, 2.5.1.29]","0.4771212547196624","2" 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-"[target]","TRS_0_2_952","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H].[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H]","InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)","1","[MNXM83]","12","[RR-02-dc23e3325894ce6c-12-F, RR-02-4ff35efaba6994fb-12-F, RR-02-80c22fea804007c9-12-F, RR-02-2733e2f0a0fb5ede-12-F, RR-02-81c5c8260506b046-12-F, RR-02-3b6d68bbcf4b5d74-12-F]","[2.5.1.10, 2.5.1.68, 2.5.1.29, 2.5.1, 2.5.1.-, 2.5.1.88, 2.5.1.81, 2.5.1.31, NOEC, 2.5.1.84, 2.5.1.85, 2.5.1.92]","0.0","2" 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RR-02-4ff35efaba6994fb-12-F, RR-02-80c22fea804007c9-12-F, RR-02-2733e2f0a0fb5ede-12-F, RR-02-81c5c8260506b046-12-F, RR-02-3b6d68bbcf4b5d74-12-F]","[2.5.1.10, 2.5.1.68, 2.5.1.29, 2.5.1, 2.5.1.-, 2.5.1.88, 2.5.1.81, 2.5.1.31, NOEC, 2.5.1.84, 2.5.1.85, 2.5.1.92]","0.0","2" -"[target]","TRS_0_2_953","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].[H]OP(=O)(O[H])OP(=O)(O[H])O[H]","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","[H]OP(=O)(O[H])OP(=O)(O[H])O[H]","InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)","1","[MNXM11]","12","[RR-02-719f26b24def397f-12-F]","[NOEC]","0.0","2" -"[target]","TRS_0_2_957","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]OP(=O)(O[H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].[H]OP(=O)(O[H])O[H]","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","[H]OP(=O)(O[H])O[H]","InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)","1","[MNXM9]","12","[RR-02-60f1aa6931dfb046-12-F]","[NOEC]","3.8716313045375537","2" -"[target]","TRS_0_2_958","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]OP(=O)(O[H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].[H]O[H]","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","[H]O[H]","InChI=1S/H2O/h1H2","1","[MNXM2]","12","[RR-02-e74665f3114793aa-12-F, RR-02-c1744a9753675c86-12-F, RR-02-53add278995e72d9-12-F, RR-02-0c5bf56573216647-12-F, RR-02-07707375f6399ec9-12-F, RR-02-b5693852c8f6232e-12-F, RR-02-347a75fc75a34fc9-12-F, RR-02-83f6da66db948560-12-F, RR-02-c51b73e06bcc5a85-12-F, RR-02-2b956eddb04df801-12-F]","[3.6.1.15, 3.6.1.3, 3.6.1.5, 3.6.1.8, 3.6.3.1, 3.6.3.10, 3.6.3.11, 3.6.3.12, 3.6.3.14, 3.6.3.15, 3.6.3.16, 3.6.3.17, 3.6.3.18, 3.6.3.19, 3.6.3.2, 3.6.3.20, 3.6.3.21, 3.6.3.22, 3.6.3.23, 3.6.3.24, 3.6.3.25, 3.6.3.26, 3.6.3.27, 3.6.3.28, 3.6.3.29, 3.6.3.3, 3.6.3.30, 3.6.3.31, 3.6.3.32, 3.6.3.33, 3.6.3.34, 3.6.3.35, 3.6.3.36, 3.6.3.37, 3.6.3.38, 3.6.3.39, 3.6.3.4, 3.6.3.40, 3.6.3.41, 3.6.3.42, 3.6.3.43, 3.6.3.44, 3.6.3.46, 3.6.3.47, 3.6.3.48, 3.6.3.49, 3.6.3.5, 3.6.3.50, 3.6.3.51, 3.6.3.52, 3.6.3.53, 3.6.3.54, 3.6.3.6, 3.6.3.7, 3.6.3.8, 3.6.3.9, 3.6.4.1, 3.6.4.10, 3.6.4.11, 3.6.4.12, 3.6.4.13, 3.6.4.2, 3.6.4.3, 3.6.4.4, 3.6.4.5, 3.6.4.6, 3.6.4.7, 3.6.4.8, 3.6.4.9, NOEC, 3.6.3, 3.6.1.28, 3.1.3.2, 3.6.1.39, 3.6.1, 3.6.1.11, 3.6.1.40, 3.6.5.1, 3.6.5.2, 3.6.5.3, 3.6.5.4, 3.6.5.5, 3.6.5.6, 1.3.7.8]","0.0","2" 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RR-02-c6f64ace5069c463-12-F, RR-02-2787157ddc3745f7-12-F]","[NOEC]","3.8716313045375537","2" 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RR-02-10c017a58834cdca-12-F, RR-02-acc68123f9229d39-12-F, RR-02-f31a684d8ffa6555-12-F, RR-02-76e3b87d893271bf-12-F]","[2.7.1.48]","1.662757831681574","2" 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RR-02-3401915743e391fd-12-F]","[1.1.1.1, 1.1.1.105, 1.1.1.-, 1.1.1.300, 1.1.1.315, 1.1.1, 1.1.1.2]","0.7781512503836436","2" -"[target]","TRS_0_2_527","[H]C(=O)C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]>>[H]OC1([H])C(C([H])([H])[H])=C(C([H])=C([H])C(=C([H])C([H])=C([H])C(=C([H])C([H])=O)C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H].[H]O[H]","[H]C(=O)C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3","[H]OC1([H])C(C([H])([H])[H])=C(C([H])=C([H])C(=C([H])C([H])=C([H])C(=C([H])C([H])=O)C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H]","InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,14,19,22H,11,13H2,1-5H3","0","[None]","12","[RR-02-3caa916ccd48d4fa-12-F]","[NOEC]","1.7993405494535817","2" 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RR-02-35f0b9c12d0571b1-12-F]","[1.3.5.5, 1.3.99.28, 1.3.99.29, 1.3.99.30, 1.3.99.31]","0.3010299956639812","2" diff --git a/tests/functional/test_retropath2.py b/tests/functional/test_retropath2.py index bb01a53..e4d8832 100644 --- a/tests/functional/test_retropath2.py +++ b/tests/functional/test_retropath2.py @@ -53,8 +53,7 @@ def test_lycopene(self): self.assertTrue(nb_lines > 5) self.assertTrue(result_lines, theorical_lines[:nb_lines]) else: - filecmp.cmp(result['outdir'] + "/" + result['results'], self.lycopene_r20220104_results_csv) - shutil.copyfile(result['outdir'] + "/" + result['results'], "mac.result.csv") + self.assertTrue(filecmp.cmp(result['outdir'] + "/" + result['results'], self.lycopene_r20220104_results_7325_csv)) shutil.rmtree(tmpdir, ignore_errors=True) """