Difference between revisions of "Template:Infobox drug/testcases5"
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| − | < | + | {{Drugbox/testcases/navbox}} |
| − | + | ==Drugbank== | |
| − | |ChEMBL|ChEBI| | + | :URl change 2021-01-27 |
| + | :{{t links|Infobox drug/formatDrugBank/sandbox}} | ||
| + | :{{t links|DrugBank/sandbox}} | ||
| + | |||
| + | ==UNII== | ||
| + | :Dec 2020: talk [https://en.wikipedia.org/w/index.php?title=Template_talk:Infobox_drug&type=revision&diff=994506680&oldid=993712202&diffmode=source] | ||
| + | [[Aspirin]] R16CO5Y76E | ||
| + | :{{t links|Infobox drug/formatUNII}} | ||
| + | |||
| + | :{{Infobox drug/formatUNII|localValue=R16CO5Y76E}} | ||
| + | |||
| + | ;sandbox | ||
| + | :{{Infobox drug/formatUNII/sandbox|localValue=R16CO5Y76E}} | ||
| + | |||
| + | ==PDB ligand== | ||
| + | :Oct 2020, [[Template_talk:Infobox_drug#PDB]] | ||
| + | {{testcase table | ||
| + | | drug_name = [[Valganciclovir]] | ||
| + | | image = Valganciclovir structure.svg | ||
| + | |||
| + | <!-- Clinical data --> | ||
| + | |||
| + | <!-- Identifiers --> | ||
| + | | index2_label = [test] | ||
| + | | CAS_number = 175865-60-8 | ||
| + | | CAS_supplemental = | ||
| + | | PubChem = 135413535 | ||
| + | | IUPHAR_ligand = 4716 | ||
| + | | DrugBank = DB01610 | ||
| + | | ChemSpiderID = 57721 | ||
| + | | UNII = GCU97FKN3R | ||
| + | | KEGG = D02495 | ||
| + | | KEGG2 = D03256 | ||
| + | | ChEBI = | ||
| + | | ChEMBL = 1201314 | ||
| + | | NIAID_ChemDB = 032967 | ||
| + | | PDB_ligand = F9E | ||
| + | | PDB_ligand2 = TYL | ||
| + | |||
| + | <!-- Chemical and physical data --> | ||
| + | |||
| + | | SMILES = O=C(OCC(OCn1c2N\C(=N/C(=O)c2nc1)N)CO)[C@@H](N)C(C)C | ||
| + | | StdInChI = 1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1 | ||
| + | | StdInChIKey = WPVFJKSGQUFQAP-GKAPJAKFSA-N | ||
| + | }} | ||
| + | |||
| + | ==KEGG== | ||
| + | {{testcase table | ||
| + | | drug_name = ID's | ||
| + | | Verifiedfields = changed | ||
| + | | verifiedrevid = 415028406 | ||
| + | <!--Identifiers--> | ||
| + | | CAS_number_Ref = | ||
| + | | CAS_number = 165800-03-3 | ||
| + | | DrugBank = | ||
| + | | DrugBank_Ref = | ||
| + | | ChemSpiderID_Ref = | ||
| + | | ChemSpiderID = 390139 | ||
| + | | UNII_Ref = | ||
| + | | UNII = ISQ9I6J12J | ||
| + | | KEGG_Ref = {{keggcite|correct|kegg}} | ||
| + | | KEGG = D00947 | ||
| + | | ChEMBL_Ref = | ||
| + | | ChEMBL = 126 | ||
| + | | ChEBI_Ref = | ||
| + | | ChEBI = 127 | ||
| + | |||
| + | | smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3 | ||
| + | | StdInChI_Ref = {{stdinchicite|correct|chemspider}} | ||
| + | | StdInChI = 1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 | ||
| + | | StdInChIKey_Ref = {{stdinchicite|correct|chemspider}} | ||
| + | | StdInChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N | ||
| + | |||
| + | <!--NOT verif--> | ||
| + | | ATC_prefix = J01 | ||
| + | | ATC_suffix = XX08 | ||
| + | | NIAID_ChemDB = 070944 | ||
| + | | PDB_ligand = ZLD | ||
| + | |PubChem=4091 | ||
| + | |PubChemSubstance=10099 | ||
| + | }} | ||
| − | |||
| − | |||
| − | |||
| − | |||
== Test 1 == | == Test 1 == | ||
{{testcase table | {{testcase table | ||
| Line 12: | Line 88: | ||
| Verifiedfields = changed | | Verifiedfields = changed | ||
| verifiedrevid = 415028406 | | verifiedrevid = 415028406 | ||
| − | |||
<!--Identifiers--> | <!--Identifiers--> | ||
| CAS_number_Ref = {{cascite|correct|??}} | | CAS_number_Ref = {{cascite|correct|??}} | ||
| Line 38: | Line 113: | ||
| ATC_prefix = J01 | | ATC_prefix = J01 | ||
| ATC_suffix = XX08 | | ATC_suffix = XX08 | ||
| − | |||
| NIAID_ChemDB = 070944 | | NIAID_ChemDB = 070944 | ||
| PDB_ligand = ZLD | | PDB_ligand = ZLD | ||
|PubChem=4091 | |PubChem=4091 | ||
|PubChemSubstance=10099 | |PubChemSubstance=10099 | ||
| + | }} | ||
| + | |||
| + | == id's indexed <blank>,2 with index 0, 2== | ||
| + | {{purge}} | ||
| + | {{testcase table | ||
| + | |||
| + | | index_label=ix0 | ||
| + | | index2_label=ix2 | ||
| + | | index_comment=Some general note about index_label | ||
| + | | index2_comment=Some general note about index2_label | ||
| + | |||
| + | | IUPAC_name =Aaa | ||
| + | | IUPAC_name2 =Bbb | ||
| + | | drug_name = ID's with index2_label | ||
| + | |||
| + | <!--Identifiers--> | ||
| + | | CAS_number_Ref = {{cascite|correct|??}} | ||
| + | | CAS_number = 165800-03-3 | ||
| + | | CAS_number2 = 165800-03-2 | ||
| + | | DrugBank = DB00601 | ||
| + | | DrugBank2 = DB00602 | ||
| + | | DrugBank_Ref = {{drugbankcite|monkey|??}} | ||
| + | | ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}} | ||
| + | | ChemSpiderID = 390139 | ||
| + | | ChemSpiderID2 = 390132 | ||
| + | | UNII_Ref = {{fdacite|correct|FDA}} | ||
| + | | UNII = ISQ9I6J12J | ||
| + | | UNII2 = ISQ9I6J122 | ||
| + | | KEGG_Ref = {{keggcite|correct|kegg}} | ||
| + | | KEGG = D00947 | ||
| + | | KEGG2 = D00942 | ||
| + | | ChEMBL_Ref = {{ebicite|correct|EBI1}} | ||
| + | | ChEMBL = 126 | ||
| + | | ChEMBL2 = 1262 | ||
| + | | ChEBI_Ref = {{ebicite|correct|EBI2}} | ||
| + | | ChEBI = 127 | ||
| + | | ChEBI2 = 1272 | ||
| + | | IUPHAR_ligand = 1133 | ||
| + | | IUPHAR_ligand2 = 1132 | ||
| + | |||
| + | | SMILES = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3 | ||
| + | | SMILES2 = O=C22[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc2 | ||
| + | | StdInChI_Ref = {{stdinchicite|correct|chemspider}} | ||
| + | | StdInChI = 1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 | ||
| + | | StdInChIKey_Ref = {{stdinchicite|correct|chemspider}} | ||
| + | | StdInChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N | ||
| + | |||
| + | | StdInChI2 = 1S/22C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s2 | ||
| + | | StdInChIKey2 = 22ZROVQLWOKYKF-ZDUSSCGKSA-2 | ||
| + | |||
| + | <!--NOT verif--> | ||
| + | | ATC_prefix = J01 | ||
| + | | ATC_suffix = XX08 | ||
| + | | ATC_prefix2 = J02 | ||
| + | | ATC_suffix2 = XX02 | ||
| + | |||
| + | | NIAID_ChemDB = 070944 | ||
| + | | NIAID_ChemDB2 = 070922 | ||
| + | |||
| + | | PDB_ligand = ZLD | ||
| + | | PDB_ligand2 = ZLD2 | ||
| + | |||
| + | | PubChem=4091 | ||
| + | | PubChem2=4092 | ||
| + | | PubChemSubstance=10099 | ||
| + | |||
| + | | E_number=E111 | ||
| + | | E_number2=E222 | ||
| + | }} | ||
| + | |||
| + | == index-2 == | ||
| + | {{purge}} | ||
| + | {{testcase table | ||
| + | | IUPAC_name =Aaa | ||
| + | | IUPAC_name2 =Bbb | ||
| + | | drug_name = ID's with index2_label | ||
| + | |||
| + | <!--Identifiers--> | ||
| + | | CAS_number_Ref = {{cascite|correct|??}} | ||
| + | | CAS_number = 165800-03-3 | ||
| + | | CAS_number2 = 165800-03-2 | ||
| + | | DrugBank = DB00601 | ||
| + | | DrugBank2 = DB00602 | ||
| + | | DrugBank_Ref = {{drugbankcite|monkey|??}} | ||
| + | | ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}} | ||
| + | | ChemSpiderID = 390139 | ||
| + | | ChemSpiderID2 = 390132 | ||
| + | | UNII_Ref = {{fdacite|correct|FDA}} | ||
| + | | UNII = ISQ9I6J12J | ||
| + | | UNII2 = ISQ9I6J122 | ||
| + | | KEGG_Ref = {{keggcite|correct|kegg}} | ||
| + | | KEGG = D00947 | ||
| + | | KEGG2 = D00942 | ||
| + | | ChEMBL_Ref = {{ebicite|correct|EBI1}} | ||
| + | | ChEMBL = 126 | ||
| + | | ChEMBL2 = 1262 | ||
| + | | ChEBI_Ref = {{ebicite|correct|EBI2}} | ||
| + | | ChEBI = 127 | ||
| + | | ChEBI2 = 1272 | ||
| + | | IUPHAR_ligand = 1133 | ||
| + | | IUPHAR_ligand2 = 1132 | ||
| + | |||
| + | | SMILES = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3 | ||
| + | | SMILES2 = O=C22[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc2 | ||
| + | | StdInChI_Ref = {{stdinchicite|correct|chemspider}} | ||
| + | | StdInChI = 1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 | ||
| + | | StdInChIKey_Ref = {{stdinchicite|correct|chemspider}} | ||
| + | | StdInChIKey = TYZROVQLWOKYKF-ZDUSSCGKSA-N | ||
| + | |||
| + | | StdInChI2 = 1S/22C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s2 | ||
| + | | StdInChIKey2 = 22ZROVQLWOKYKF-ZDUSSCGKSA-2 | ||
| + | |||
| + | <!--NOT verif--> | ||
| + | | ATC_prefix = J01 | ||
| + | | ATC_suffix = XX08 | ||
| + | | ATC_prefix2 = J02 | ||
| + | | ATC_suffix2 = XX02 | ||
| + | |||
| + | | NIAID_ChemDB = 070944 | ||
| + | | NIAID_ChemDB2 = 070922 | ||
| + | |||
| + | | PDB_ligand = ZLD | ||
| + | | PDB_ligand2 = ZLD2 | ||
| + | |||
| + | | PubChem=4091 | ||
| + | | PubChem2=4092 | ||
| + | | PubChemSubstance=10099 | ||
| + | |||
| + | | E_number=E111 | ||
| + | | E_number2=E222 | ||
| + | }} | ||
| + | |||
| + | == index-2 only == | ||
| + | {{purge}} | ||
| + | {{testcase table | ||
| + | | IUPAC_name2 =Bbb | ||
| + | | drug_name = ID's with index2_label | ||
| + | | index2_label=Indx2 | ||
| + | <!--Identifiers--> | ||
| + | | CAS_number2 = 165800-03-2 | ||
| + | | DrugBank2 = DB00602 | ||
| + | | ChemSpiderID2 = 390132 | ||
| + | | UNII2 = ISQ9I6J122 | ||
| + | | KEGG2 = D00942 | ||
| + | | ChEMBL2 = 1262 | ||
| + | | ChEBI2 = 1272 | ||
| + | | IUPHAR_ligand2 = 1132 | ||
| + | |||
| + | | SMILES2 = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc2 | ||
| + | | StdInChI2 = 1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s2 | ||
| + | | StdInChIKey2 = TYZROVQLWOKYKF-ZDUSSCGKSA-2 | ||
| + | |||
| + | <!--NOT verif--> | ||
| + | | ATC_prefix2 = J01 | ||
| + | | ATC_suffix2 = XX08 | ||
| + | | NIAID_ChemDB2 = 070942 | ||
| + | | PDB_ligand2 = ZLD2 | ||
| + | | PubChem2=4092 | ||
| + | |||
| + | }} | ||
| + | |||
| + | ==Linalool== | ||
| + | ===Chembox=== | ||
| + | {{clear}} | ||
| + | <div style="float:left"> | ||
| + | <br> | ||
| + | :{{para|index_label|}} | ||
| + | :{{para|index1_label|(''R'')}} | ||
| + | :{{para|index2_label|(''S'')}} | ||
| + | </div> | ||
| + | <div style="float:right;"> | ||
| + | :{{para|CASNo1_Comment | (''R'')}} | ||
| + | :{{para|PubChem1_Comment | (''R'')}} | ||
| + | :{{para|CASNo2_Comment | (''S'')}} | ||
| + | :{{para|PubChem2_Comment | (''S'')}} | ||
| + | </div> | ||
| + | {{clear}} | ||
| + | <div style="float:left"> | ||
| + | {{chembox | ||
| + | |Name=Linalool (sandbox) | ||
| + | |Section1={{Chembox Identifiers/sandbox | ||
| + | | index_label = | ||
| + | | index1_label = (''R'') | ||
| + | | index2_label = (''S'') | ||
| + | | IUPHAR_ligand = 2469 | ||
| + | | CASNo = 78-70-6 | ||
| + | | CASNo_Ref = {{cascite|correct|CAS}} | ||
| + | | CASNo1 = 126-91-0 | ||
| + | | CASNo1_Comment = | ||
| + | | CASNo1_Ref = {{cascite|changed|CAS}} | ||
| + | | CASNo2 = 126-90-9 | ||
| + | | CASNo2_Comment = | ||
| + | | CASNo2_Ref = {{cascite|changed|CAS}} | ||
| + | | PubChem = 6549 | ||
| + | | PubChem1 = 443158 | ||
| + | | PubChem1_Comment = | ||
| + | | PubChem2 = 67179 | ||
| + | | PubChem2_Comment = }} | ||
| + | | show_ss_note =no | show_infobox_ref =no | ||
| + | }} | ||
| + | </div> | ||
| + | |||
| + | {{chembox | ||
| + | |Name=[[Linalool]] (live version) | ||
| + | |Section1={{Chembox Identifiers | ||
| + | | index_label = | ||
| + | | index1_label = (''R'') | ||
| + | | index2_label = (''S'') | ||
| + | | IUPHAR_ligand = 2469 | ||
| + | | CASNo = 78-70-6 | ||
| + | | CASNo_Ref = {{cascite|correct|CAS}} | ||
| + | | CASNo1 = 126-91-0 | ||
| + | | CASNo1_Comment = (''R'') | ||
| + | | CASNo1_Ref = {{cascite|changed|CAS}} | ||
| + | | CASNo2 = 126-90-9 | ||
| + | | CASNo2_Comment = (''S'') | ||
| + | | CASNo2_Ref = {{cascite|changed|CAS}} | ||
| + | | PubChem = 6549 | ||
| + | | PubChem1 = 443158 | ||
| + | | PubChem1_Comment = (''R'') | ||
| + | | PubChem2 = 67179 | ||
| + | | PubChem2_Comment = (''S'') }} | ||
| + | | show_ss_note =no | show_infobox_ref =no | ||
| + | }} | ||
| + | {{clear}} | ||
| + | : {{Q|Q410932}}, {{Q|Q27105233}}, {{Q|Q27105200}} | ||
| + | ===Linalool by drugbox=== | ||
| + | :index1 (''R''): skipped/unused | ||
| + | {{testcase table | ||
| + | |index_label= | ||
| + | |index1_label=(''R'') | ||
| + | |index2_label=(''S'') | ||
| + | |QID=Q410932 | ||
| + | |QID1=Q27105233 | ||
| + | |QID2=Q27105200 | ||
| + | | IUPHAR_ligand = 2469 | ||
| + | | CAS_number = 78-70-6 | ||
| + | | CAS_number1 = 126-91-0 | ||
| + | | CAS_number_Ref = {{cascite|correct|CAS}} | ||
| + | | CAS_number2 = 126-90-9 | ||
| + | | CAS_number2_Ref = {{cascite|changed|CAS}} | ||
| + | | PubChem = 6549 | ||
| + | | PubChem1 = 443158 | ||
| + | | PubChem2 = 67179 | ||
}} | }} | ||
== Test 2 == | == Test 2 == | ||
| − | :SID | + | :SID and CID |
{{testcase table | {{testcase table | ||
| drug_name = ID's | | drug_name = ID's | ||
| Line 59: | Line 377: | ||
| ATC_suffix = XX08 | | ATC_suffix = XX08 | ||
| PubChem = 441401 | | PubChem = 441401 | ||
| + | | PubChemStructure=9999 | ||
| NIAID_ChemDB = 070944 | | NIAID_ChemDB = 070944 | ||
| PDB_ligand = ZLD | | PDB_ligand = ZLD | ||
| Line 75: | Line 394: | ||
<!-- data page--> | <!-- data page--> | ||
| data_page= [[Main page|some page]] | | data_page= [[Main page|some page]] | ||
| + | }} | ||
| + | |||
| + | ==CAS = none == | ||
| + | :{{para|CAS_number|none}} | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = regular cas | ||
| + | <!--Identifiers--> | ||
| + | | CAS_number = 165800-03-3 | ||
| + | | CAS_number_Ref = {{cascite|correct|??}} | ||
| + | }} | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = cas none | ||
| + | <!--Identifiers--> | ||
| + | | CAS_number = None | ||
| + | | CAS_number_Ref = {{cascite|correct|??}} | ||
| + | }} | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = cas none | ||
| + | <!--Identifiers--> | ||
| + | | CAS_number = None | ||
| + | | CAS_number2 = None | ||
| + | | CAS_number_Ref = {{cascite|correct|??}} | ||
| + | }} | ||
| + | |||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = cas blank | ||
| + | <!--Identifiers--> | ||
| + | | CAS_number = | ||
| + | | CAS_number_Ref = {{cascite|correct|??}} | ||
| + | }} | ||
| + | |||
| + | ==PubChem = none == | ||
| + | :{{para|PubChem|none}} | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = regular pubchem | ||
| + | <!--Identifiers--> | ||
| + | | PubChem = 1234 | ||
| + | }} | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = pubchem none | ||
| + | <!--Identifiers--> | ||
| + | | PubChem = None | ||
| + | }} | ||
| + | {{testcase table | ||
| + | | drug_name = pubchem2 none | ||
| + | <!--Identifiers--> | ||
| + | | PubChem = None | ||
| + | | PubChem2 = none | ||
| + | }} | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = pubchem blank | ||
| + | <!--Identifiers--> | ||
| + | | PubChem = | ||
| + | |||
| + | }} | ||
| + | |||
| + | ==ChemSpider = none == | ||
| + | |||
| + | :{{para|ChemSpiderID|none}} does cat, and show. | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = deprecated chemspider =NA | ||
| + | <!--Identifiers FEB 2017--> | ||
| + | | ChemSpiderID = Na | ||
| + | }} | ||
| + | |||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = regular chemspider | ||
| + | <!--Identifiers--> | ||
| + | | ChemSpiderID = 1234 | ||
| + | }} | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = rgular 2 | ||
| + | <!--Identifiers--> | ||
| + | | index_label=ix0 | ||
| + | | index2_label=ix2 | ||
| + | | ChemSpiderID = 789 | ||
| + | | ChemSpiderID2 = 123 | ||
| + | }} | ||
| + | {{testcase table | ||
| + | | drug_name = Chemspider none | ||
| + | <!--Identifiers--> | ||
| + | | ChemSpiderID = None | ||
| + | }} | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = 2 none | ||
| + | <!--Identifiers--> | ||
| + | | index_label=ix0 | ||
| + | | index2_label=ix2 | ||
| + | | ChemSpiderID = None | ||
| + | | ChemSpiderID2 = 123 | ||
| + | }} | ||
| + | {{testcase table | ||
| + | | drug_name = 2 none | ||
| + | <!--Identifiers--> | ||
| + | | index_label=ix0 | ||
| + | | index2_label=ix2 | ||
| + | |||
| + | | ChemSpiderID = None | ||
| + | | ChemSpiderID2 = none | ||
| + | }} | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = chemspider blank | ||
| + | <!--Identifiers--> | ||
| + | | ChemSpiderID = | ||
| + | | index_label=ix0 | ||
| + | | index2_label=ix2 | ||
| + | |||
| + | }} | ||
| + | [http://www.example.com link title] | ||
| + | |||
| + | ==Jmol== | ||
| + | 1. By default, the Jmol external link is fed with the {{para|SMILES}} input. So {{para|Jmol}} does not need input. | ||
| + | |||
| + | 2. When {{para|Jmol|none}}, the Jmol data row is suppressed (not shown). | ||
| + | |||
| + | 3. When {{para|Jmol|<some SMILES string>}}, Jmol links will show ''that'' string in 3D, no matter what {{para|SMILES}} is. (SMILES output itself is unchanged). | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = 1.Jmol by smiles (default) | ||
| + | <!--Identifiers--> | ||
| + | | smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3 | ||
| + | }} | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = 2.Jmol=none | ||
| + | <!--Identifiers--> | ||
| + | | smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3 | ||
| + | | Jmol = none | ||
| + | }} | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = 3.Jmol=[[DDT]] (overwrites SMILES) | ||
| + | <!--Identifiers--> | ||
| + | | smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3 | ||
| + | | Jmol=Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl | ||
| + | }} | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = 4.Jmol only | ||
| + | <!--Identifiers--> | ||
| + | | Jmol=Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl | ||
| + | }} | ||
| + | |||
| + | ===Jmol (secondary tests)=== | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = no input | ||
| + | <!--Identifiers--> | ||
| + | | smiles = | ||
| + | }} | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = Jmol=None | ||
| + | <!--Identifiers--> | ||
| + | | smiles = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3 | ||
| + | | Jmol = None | ||
| + | }} | ||
| + | |||
| + | {{testcase table | ||
| + | | drug_name = SMILES2 input | ||
| + | <!--Identifiers--> | ||
| + | | smiles2 = O=C1O[C@@H](CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3 | ||
}} | }} | ||
Latest revision as of 11:54, 27 January 2021
- From a page move: This is a redirect from a page that has been moved (renamed). This page was kept as a redirect to avoid breaking links, both internal and external, that may have been made to the old page name.
Contents
Drugbank
- URl change 2021-01-27
- Template:T links/sandbox links
- Template:T links/sandbox links
UNII
- Dec 2020: talk [1]
Aspirin R16CO5Y76E
- sandbox
- R16CO5Y76E
PDB ligand
- Oct 2020, Template_talk:Infobox_drug#PDB
KEGG
Test 1
id's indexed <blank>,2 with index 0, 2
Script error: No such module "Purge". Template:Testcase table
index-2
Script error: No such module "Purge". Template:Testcase table
index-2 only
Script error: No such module "Purge". Template:Testcase table
Linalool
Chembox
|index_label=|index1_label=(R)|index2_label=(S)
|CASNo1_Comment = (R)|PubChem1_Comment = (R)|CASNo2_Comment = (S)|PubChem2_Comment = (S)
| Identifiers | |
|---|---|
| |
| ECHA InfoCard | Script error: No such module "Wikidata". Script error: No such module "Wikidata".Script error: No such module "EditAtWikidata". |
| E number | Script error: No such module "Wikidata". |
PubChem CID
|
|
CompTox Dashboard (EPA)
|
|
| Identifiers | |
|---|---|
| |
| ECHA InfoCard | Script error: No such module "Wikidata". Script error: No such module "Wikidata".Script error: No such module "EditAtWikidata". |
| E number | Script error: No such module "Wikidata". |
PubChem CID
|
|
CompTox Dashboard (EPA)
|
|
- Lua error in Module:Wd at line 196: attempt to index field 'wikibase' (a nil value). (Q410932), Lua error in Module:Wd at line 196: attempt to index field 'wikibase' (a nil value). (Q27105233), Lua error in Module:Wd at line 196: attempt to index field 'wikibase' (a nil value). (Q27105200)
Linalool by drugbox
- index1 (R): skipped/unused
Test 2
- SID and CID
data page
|data_page=or exists, demo page = ???
CAS = none
|CAS_number=none
PubChem = none
|PubChem=none
Template:Testcase table Template:Testcase table
ChemSpider = none
|ChemSpiderID=nonedoes cat, and show.
Template:Testcase table Template:Testcase table
Template:Testcase table Template:Testcase table
Template:Testcase table link title
Jmol
1. By default, the Jmol external link is fed with the |SMILES= input. So |Jmol= does not need input.
2. When |Jmol=none, the Jmol data row is suppressed (not shown).
3. When |Jmol=<some SMILES string>, Jmol links will show that string in 3D, no matter what |SMILES= is. (SMILES output itself is unchanged).