Mercurial > repos > tduigou > rptools_rpreport
diff test-data/3-rp2paths_compounds.tsv @ 4:9e2156dd1d9f draft
planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/rptools commit 387d0dd233c1d9948152a2d4af9e69ad10fe1b6a
| author | tduigou |
|---|---|
| date | Thu, 23 Nov 2023 14:27:34 +0000 |
| parents | 432623008c84 |
| children |
line wrap: on
line diff
--- a/test-data/3-rp2paths_compounds.tsv Thu Nov 02 14:36:56 2023 +0000 +++ b/test-data/3-rp2paths_compounds.tsv Thu Nov 23 14:27:34 2023 +0000 @@ -1,8 +1,33 @@ Compound ID Structure -CMPD_0000000001 [H]C(=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])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])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] -CMPD_0000000003 [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] -MNXM100 [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])[H] -MNXM132 [H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] -MNXM34 [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] -MNXM83 [H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H] -TARGET_0000000001 [H]C(=C([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])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] +CMPD_0000000003 [H]Oc1c([H])c([H])c([H])c([H])c1O[H] +CMPD_0000000005 [H]c1c([H])c([H])c(N([H])[H])c([H])c1[H] +CMPD_0000000007 [H]OC(=O)c1c([H])c([H])c([H])c([H])c1O[H] +CMPD_0000000008 [H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H] +CMPD_0000000009 [H]Oc1c([H])c([H])c([H])c([H])c1[H] +CMPD_0000000010 [H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H] +CMPD_0000000015 [H]OC(=O)c1c([H])c([H])c(N([H])O[H])c([H])c1[H] +CMPD_0000000020 [H]OC(=NC([H])([H])C([H])([H])SC(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H] +CMPD_0000000025 [H]OC(=O)c1c([H])c([H])c([H])c(O[H])c1[H] +CMPD_0000000028 [H]c1c([H])c([H])c(OC(=O)C([H])([H])[H])c([H])c1[H] +MNXM1 [H+] +MNXM01 [H+] +MNXM10 [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] +MNXM11 [H]OP(=O)(O[H])OP(=O)(O[H])O[H] +MNXM1132 [H]OC(=O)C([H])([H])C([H])([H])C(=O)c1c([H])c([H])c([H])c([H])c1C(=O)SC([H])([H])C([H])([H])N=C(O[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H] +MNXM12 [H]OC(=NC([H])([H])C([H])([H])S[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H] +MNXM164 [H]OC(=O)c1c([H])c([H])c(O[H])c([H])c1[H] +MNXM188 [H]OC(=O)c1c([H])c([H])c([H])c([H])c1N([H])[H] +MNXM2 [H]O[H] +MNXM25 [H]OC(=O)C([H])([H])C([H])([H])C(=O)O[H] +MNXM337 [H]OC(=O)C(OC1([H])C([H])=C(C(=O)O[H])C([H])=C([H])C1([H])O[H])=C([H])[H] +MNXM4 O=O +MNXM421 [H]OC(=O)c1c([H])c([H])c(N([H])[H])c([H])c1[H] +MNXM438 [H]OC(=O)C([H])=C([H])c1c([H])c([H])c([H])c([H])c1[H] +MNXM455 [H]OC(=O)c1c([H])c([H])c([H])c(O[H])c1O[H] +MNXM473 [H]C(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] +MNXM497 [H]OC(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] +MNXM6 [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])(OP(=O)(O[H])O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H] +MNXM611 [H]OC(=O)C1=C([H])C(=O)C([H])(O[H])C([H])(O[H])C1([H])[H] +MNXM76 [H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H] +MNXM799 [H]OC(=O)C(OC1([H])C([H])=C([H])C([H])=C(C(=O)O[H])C1([H])O[H])=C([H])[H] +TARGET_0000000001 [H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]