Repository 'chembl'
hg clone https://toolshed.g2.bx.psu.edu/repos/bgruening/chembl

Changeset 3:8b6ba267714b (2020-04-01)
Previous changeset 2:f56492688f43 (2019-09-06) Next changeset 4:59eea7d0d720 (2020-05-19)
Commit message:
"planemo upload for repository https://github.com/chembl/chembl_webresource_client commit 515aded04abf81089ebecf6fc6841447bd519b2f"
modified:
chembl.xml
test-data/out3.smi
b
diff -r f56492688f43 -r 8b6ba267714b chembl.xml
--- a/chembl.xml Fri Sep 06 07:50:15 2019 -0400
+++ b/chembl.xml Wed Apr 01 07:04:25 2020 -0400
[
@@ -1,7 +1,10 @@
-<tool id="chembl" name="Search ChEMBL database" version="0.1.0">
+<tool id="chembl" name="Search ChEMBL database" version="@VERSION@">
+    <macros>
+        <token name="@VERSION@">0.10.1</token>
+    </macros>
     <description>for compounds which are similar to a SMILES string</description>
     <requirements>
-        <requirement type="package" version="0.9.31">chembl_webresource_client</requirement>
+        <requirement type="package" version="@VERSION@">chembl_webresource_client</requirement>
     </requirements>
     <command detect_errors="exit_code"><![CDATA[
         python -W ignore '$__tool_directory__/chembl.py'
b
diff -r f56492688f43 -r 8b6ba267714b test-data/out3.smi
--- a/test-data/out3.smi Fri Sep 06 07:50:15 2019 -0400
+++ b/test-data/out3.smi Wed Apr 01 07:04:25 2020 -0400
[
b'@@ -1,72 +1,579 @@\n-COc1ncc(cc1c2ncc(cc2[C@@H]3CC[C@H]4[C@H](OC(=O)N34)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)C(F)(F)F)c6ccc(cc6C)C(=O)O\tCHEMBL3657536\n-CN1CCC[C@@]1(O)c2cccnc2\tCHEMBL3544720\n-CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3cc(cc(c3)C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)C#CCCC[n+]6cccc(c6)[C@@H]7CCCN7C)c2\tCHEMBL1185865\n-CN1CCC[C@H]1c2ccc[n+](CCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2\tCHEMBL1179917\n-CN1C[C@@H](Cc2ccccc2)C[C@H]1c3cccnc3\tCHEMBL420694\n-CC1CCN(C)[C@@H]1c2cccnc2\tCHEMBL119019\n-C[C@H]1C[C@H](N(C)C1)c2cccnc2\tCHEMBL432837\n-CN1C(=O)CC[C@@]1(O)c2cccnc2\tCHEMBL3544599\n-C[C@@H]1CC[C@H](N1C)c2cccnc2\tCHEMBL118038\n-CO[C@H]1C[C@H](N(C)C1)c2cccnc2\tCHEMBL326597\n-CCCC[C@@H]1CC[C@H](N1C)c2cccnc2\tCHEMBL119574\n-CN1[C@@H](CCC1=O)c2ccc[n+]([O-])c2\tCHEMBL3544793\n-CN1C[C@@H](CF)C[C@H]1c2cccnc2\tCHEMBL116706\n-CN1C[C@@H](CO)C[C@H]1c2cccnc2\tCHEMBL118849\n-CN1C[C@@H](O)C[C@H]1c2cccnc2\tCHEMBL117339\n-CC[C@H]1C[C@H](N(C)C1)c2cccnc2\tCHEMBL115793\n-CN1CCC[C@H]1c2cncc(c2)C#C\tCHEMBL111659\n-CN1CCC(CO)[C@H]1c2cccnc2\tCHEMBL325426\n-CN1CC[C@H]2CCc3ncccc3[C@@H]12\tCHEMBL281410\n-CN1[C@@H](CC[C@@H]1c2ccccc2)c3cccnc3\tCHEMBL443018\n-CN1CCC[C@H]1c2ccc[n+](CCCCc3ccc(CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)cc3)c2\tCHEMBL1182422\n-CN1CCC[C@H]1c2ccc[n+](c2)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O\tCHEMBL3544704\n-CN1[C@@H](CCC1=O)c2ccc[n+](c2)C3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)C\tCHEMBL3559662\n-CN1CCC[C@H]1c2ccc[n+](CCCCCc3ccccc3CCCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2\tCHEMBL1182431\n-COC[C@H]1C[C@H](N(C)C1)c2cccnc2\tCHEMBL119227\n-CN1C[C@H](CO)C[C@H]1c2cccnc2\tCHEMBL434607\n-CCCCCCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C\tCHEMBL1179042\n-CCCCCCCCCC[n+]1cccc2c1CC[C@]3(C)CCN(C)[C@]23C\tCHEMBL1183842\n-CN1[C@H](CC[C@H]1c2cccnc2)C#N\tCHEMBL84210\n-CN1C[C@@H](C[C@H]1c2cccnc2)C#N\tCHEMBL119352\n-COc1ccc(cc1c2ncc(cc2[C@@H]3CC[C@H]4[C@H](OC(=O)N34)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)C(F)(F)F)c6c(C)cc(cc6C)C(=O)O\tCHEMBL3657535\n-CCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12\tCHEMBL1185506\n-CCCCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12\tCHEMBL1179033\n-CN1[C@@H](CCC1=O)c2ccc[n+](C)c2\tCHEMBL3544791\n-CN1CCC[C@H]1c2ccc[n+](CCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2\tCHEMBL1179945\n-CN1[C@@H](CCC1=O)c2cccnc2\tCHEMBL578211\n-CN1[C@@H](CC[C@H]1c2cccnc2)C#N\tCHEMBL81899\n-C[C@H]1CC[C@H](N1C)c2cccnc2\tCHEMBL116645\n-CC1CN(C)[C@@H](C1C)c2cccnc2\tCHEMBL334222\n-CSC[C@H]1C[C@H](N(C)C1)c2cccnc2\tCHEMBL119144\n-CN1CCC[C@H]1c2cccnc2\tCHEMBL3\n-CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2\tCHEMBL1179025\n-CN1CC[C@H]2CCc3c(ccc[n+]3[BH2-]C#N)[C@@H]12\tCHEMBL277416\n-CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3cccc(c3)C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2\tCHEMBL1185135\n-COCCOc1ncccc1[C@@H]2C(C(=O)C(C)C)C(=O)C(=O)N2c3ccc(cc3)c4ccsc4\tCHEMBL3674905\n-C[N+]1([O-])CCC[C@H]1c2cccnc2\tCHEMBL3544718\n-CN1C[C@H](C[C@H]1c2cccnc2)OS(=O)(=O)C\tCHEMBL119186\n-CN1CCC[C@H]1c2ccc[n+](CCCC#Cc3ccccc3C#CCCC[n+]4cccc(c4)[C@@H]5CCCN5C)c2\tCHEMBL1182432\n-CCCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12\tCHEMBL1185915\n-CN1CCC[C@H]1c2ccc[n+](CCCCCc3cc(CCCCC[n+]4cccc(c4)[C@@H]5CCCN5C)cc(CCCCC[n+]6cccc(c6)[C@@H]7CCCN7C)c3)c2\tCHEMBL1182507\n-CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2\tCHEMBL1179942\n-Cc1cncc(c1)[C@@H]2CCC[N+]2(C)[O-]\tCHEMBL3640778\n-O=S(=O)(Nc1ncns1)c2ccc3c(cccc3c2)N4CCC[C@H]4c5cccnc5\tCHEMBL3692144\n-CCCC[C@H]1CC[C@H](N1C)c2cccnc2\tCHEMBL119581\n-CCCCCCCCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C\tCHEMBL1179038\n-CN1CCC[C@H]1c2ccc[n+]([BH2-]C#N)c2\tCHEMBL282473\n-COCC1CCN(C)[C@@H]1c2cccnc2\tCHEMBL119020\n-CN1CCC[C@H]1c2ccc[n+](CCCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2\tCHEMBL1179963\n-CCCCCCCCCC[n+]1cccc2[C@@H]3[C@@H](CCN3C)CCc12\tCHEMBL1185930\n-CN1CCC(CF)[C@H]1c2cccnc2\tCHEMBL119016\n-CN1[C@@H](CC[C@H]1c2cccnc2)c3ccccc3\tCHEMBL116998\n-C[N@+]1(CC[N@+]2(C)CCC[C@@H]2c3cccnc3)CCC[C@H]1c4cccnc4\tCHEMBL1358826\n-CN1[C@@H](C[C@@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)C1=O)c3cccnc3\tCHEMBL3544598\n-CN1C[C@@H](CC#N)C[C@H]1c2cccnc2\tCHEMBL334001\n-OCN1[C@@H](CCC1=O)c2cccnc2\tCHEMBL3544621\n-COCCOc1ncccc1[C@@H]2C(C(=O)C(C)C)C(=O)C(=O)N2c3ccc(cc3)c4ccc(C)s4\tCHEMBL3679738\n-Clc1ccc(OC[C@@H]2CN3C(=O)CC[C@@]3(O2)c4cccnc4)cc1\tC'..b'cc3[C@@]12c1ccc(N2CCC[C@H]2c2cccnc2)cc1     CHEMBL4100810\n+Cc1ncccc1C1CCCN1C      CHEMBL160034\n+CN1CCCC1c1cnc2ccccc2c1 CHEMBL161944\n+C[C@@H](O)CNC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12     CHEMBL3675984\n+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCC[n+]2cccc([C@H]3CCCN3C)c2)c1.[Br-].[Br-]     CHEMBL551930\n+CCCCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]      CHEMBL441977\n+CCCc1cncc(C2CCCN2C)c1  CHEMBL382287\n+CC1=C(C(=O)N2CCCC2c2cccnc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1        CHEMBL601248\n+CC(NC(=O)c1cnn2ccc(N3C(CO)CCC3c3cncc(F)c3)nc12)C(F)(F)F        CHEMBL3676078\n+CN1C(=O)C[C@H](C(=O)O)[C@@H]1c1cccnc1  CHEMBL1715972\n+C#Cc1cncc([C@@H]2CCCN2C)c1.O=C(O)/C=C/C(=O)O   CHEMBL2146093\n+COc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1       CHEMBL3674856\n+Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cnccn1   CHEMBL1808875\n+COC(=O)N1CC[C@@H]2C=Cc3cc(Cl)nc(Cl)c3[C@@H]21  CHEMBL374956\n+COCCOc1ncccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1  CHEMBL3669786\n+OC(COc1ccccc1-c1nc2ccccc2o1)CN1CCCC1c1cccnc1   CHEMBL608832\n+O=C(Nc1ccccc1C(F)(F)F)N1CCCC1c1cccnc1  CHEMBL1353542\n+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCCNC(=O)OC(C)(C)C)c2n1        CHEMBL3676015\n+COCCOc1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC)cc1  CHEMBL3679811\n+COCCOc1ncccc1[C@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 CHEMBL3674936\n+COCCN(C)C(=O)c1ncccc1C1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 CHEMBL3679840\n+CC(C)(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)C1c1cccnc1OCCO   CHEMBL3669815\n+CN1CCC[C@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O      CHEMBL1448280\n+CCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1    CHEMBL1189396\n+Cc1ccc2nc(CN3CCCC3c3cccnc3)cc(O)c2c1   CHEMBL3485916\n+CN1C(=O)CC[C@H]1c1cccnc1       CHEMBL578211\n+CN1C[C@@H](CF)C[C@H]1c1cccnc1  CHEMBL116706\n+Cc1nc(-c2ccc(N3C(=O)C(=O)C(C(=O)C(C)C)C3c3cccnc3N3CCOCC3)cc2)no1       CHEMBL3679788\n+CCCC/C=C/CC[n+]1cccc([C@@H]2CCCN2C)c1  CHEMBL1197208\n+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)N3CC(O)C3)c2n1  CHEMBL3676013\n+Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)Nc4cccnc4)c3n2)c1=O       CHEMBL3676093\n+Cc1cc(C(=O)N2CCCC2c2cnc(-c3cccc(Cl)c3)cc2C)no1 CHEMBL1808874\n+CN1CCC[C@H]1c1ccc[n+](CCCCc2ccc(CCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc2)c1  CHEMBL1182422\n+Cc1cc(C(=O)N2CCCC2c2ccc(-c3cccc(Cl)c3)nc2)no1  CHEMBL1808869\n+Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)NC4CCC4)c3n2)c1=O CHEMBL3676092\n+CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1 CHEMBL3614076\n+CCCCC#CCC[n+]1cccc([C@@H]2CCCN2C)c1    CHEMBL1197029\n+CN1C[C@H](CO)C[C@H]1c1cccnc1   CHEMBL434607\n+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CCN(S(C)(=O)=O)CC3)c2n1      CHEMBL3676033\n+O=S(=O)(Nc1ncns1)c1ccc2c(N3CCCC3c3cccnc3)cccc2c1       CHEMBL3682681\n+CN1CCC[C@@]1(O)c1cccnc1        CHEMBL3544720\n+O=C(c1cc(-c2ccc(O)cc2)n[nH]1)N1CCCC1c1cccnc1   CHEMBL3474057\n+C[C@H](CO)NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12      CHEMBL3675989\n+Cc1cc(-c2cc(C)c(C3CCCN3C(=O)c3cncs3)cn2)ccn1   CHEMBL1808894\n+COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12  CHEMBL3657536\n+COCCOc1ncccc1C1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1     CHEMBL3669812\n+CC(C)NC(=O)c1cnn2ccc(N3[C@@H](c4cncc(F)c4)CC[C@@]3(C)CO)nc12   CHEMBL3676084\n+COc1ccc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12       CHEMBL3657535\n+C[C@H](NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12)C1CC1      CHEMBL3675998\n+C=CCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1  CHEMBL1197178\n+COCCNC(=O)[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C)[C@H]1c1cccnc1       CHEMBL3475838\n+CCCC[n+]1cccc([C@@H]2CCCN2C)c1 CHEMBL1197114\n+CC(C)[C@H](CO)NC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12  CHEMBL3675996\n+COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCCCCO)c2n1     CHEMBL3676022\n+O=C(Nc1ccc(F)cn1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12        CHEMBL3675970\n+O=C(c1nccs1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1     CHEMBL1808867\n+CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[C@@H]2c2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C      CHEMBL2338710\n'