From b5d64ba85e90d27d78f8cb1bfad1ea83e3244fbf Mon Sep 17 00:00:00 2001 From: "Eric R. Scott" Date: Thu, 3 Aug 2023 15:34:40 -0400 Subject: [PATCH 1/8] use vcr for chebi --- tests/fixtures/chebi-article.yml | 542 +++++++++++++++++++++++ tests/fixtures/chebi-correct.yml | 720 +++++++++++++++++++++++++++++++ tests/fixtures/chebi-smiles.yml | 86 ++++ tests/testthat/test-chebi.R | 33 +- 4 files changed, 1367 insertions(+), 14 deletions(-) create mode 100644 tests/fixtures/chebi-article.yml create mode 100644 tests/fixtures/chebi-correct.yml create mode 100644 tests/fixtures/chebi-smiles.yml diff --git a/tests/fixtures/chebi-article.yml b/tests/fixtures/chebi-article.yml new file mode 100644 index 00000000..9382dcb6 --- /dev/null +++ b/tests/fixtures/chebi-article.yml @@ -0,0 +1,542 @@ +http_interactions: +- request: + method: post + uri: http://www.ebi.ac.uk/webservices/chebi/2.0/webservice + body: + encoding: '' + string: |- + + + + + triclosan + ALL + 200 + ALL + + + + headers: + Accept: multipart/* + Content-Type: text/xml; charset=utf-8 + SOAPAction: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + server: Apache-Coyote/1.1 + content-type: text/xml;charset=utf-8 + transfer-encoding: chunked + date: Thu, 03 Aug 2023 19:33:23 GMT + body: + encoding: '' + file: no + string: CHEBI:164200triclosan0.883CHEBI:89302Triclosan + glucuronide0.262CHEBI:89301Triclosan + sulfate0.132 + recorded_at: 2023-08-03 19:33:27 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: post + uri: http://www.ebi.ac.uk/webservices/chebi/2.0/webservice + body: + encoding: '' + string: |2- + + + + + + 563-12-2 + ALL + 200 + ALL + + + + headers: + Accept: multipart/* + Content-Type: text/xml; charset=utf-8 + SOAPAction: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + server: Apache-Coyote/1.1 + content-type: text/xml;charset=utf-8 + transfer-encoding: chunked + date: Thu, 03 Aug 2023 19:33:24 GMT + body: + encoding: '' + file: no + string: CHEBI:38663ethion0.513 + recorded_at: 2023-08-03 19:33:27 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: post + uri: http://www.ebi.ac.uk/webservices/chebi/2.0/webservice + body: + encoding: '' + string: |2- + + + + + + 96182-53-5 + ALL + 200 + ALL + + + + headers: + Accept: multipart/* + Content-Type: text/xml; charset=utf-8 + SOAPAction: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + server: Apache-Coyote/1.1 + content-type: text/xml;charset=utf-8 + transfer-encoding: chunked + date: Thu, 03 Aug 2023 19:33:24 GMT + body: + encoding: '' + file: no + string: CHEBI:38951tebupirimfos0.553 + recorded_at: 2023-08-03 19:33:27 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: post + uri: http://www.ebi.ac.uk/webservices/chebi/2.0/webservice + body: + encoding: '' + string: |2- + + + + + + 3383-96-8 + ALL + 200 + ALL + + + + headers: + Accept: multipart/* + Content-Type: text/xml; charset=utf-8 + SOAPAction: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + server: Apache-Coyote/1.1 + content-type: text/xml;charset=utf-8 + transfer-encoding: chunked + date: Thu, 03 Aug 2023 19:33:24 GMT + body: + encoding: '' + file: no + string: CHEBI:38954temephos0.533 + recorded_at: 2023-08-03 19:33:27 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: post + uri: http://www.ebi.ac.uk/webservices/chebi/2.0/webservice + body: + encoding: '' + string: |- + + + + + triclosan + ALL + 200 + ALL + + + + headers: + Accept: multipart/* + Content-Type: text/xml; charset=utf-8 + SOAPAction: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + server: Apache-Coyote/1.1 + content-type: text/xml;charset=utf-8 + transfer-encoding: chunked + date: Thu, 03 Aug 2023 19:33:26 GMT + body: + encoding: '' + file: no + string: CHEBI:164200triclosan0.883CHEBI:89302Triclosan + glucuronide0.262CHEBI:89301Triclosan + sulfate0.132 + recorded_at: 2023-08-03 19:33:27 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: post + uri: http://www.ebi.ac.uk/webservices/chebi/2.0/webservice + body: + encoding: '' + string: |2- + + + + + + CHEBI:38663 + + + + headers: + Accept: multipart/* + Content-Type: text/xml; charset=utf-8 + SOAPAction: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + server: Apache-Coyote/1.1 + content-type: text/xml;charset=utf-8 + transfer-encoding: chunked + date: Thu, 03 Aug 2023 19:33:26 GMT + body: + encoding: '' + file: no + string: "CHEBI:38663ethionAn + organic thiophosphate that is S,S'-methanediyl bis[dihydrogen (phosphorodithioate)] + in which all the hydroxy groups have been converted to their corresponding + ethyl esters respectively. Ethion is an organophosphate insecticide with inhibitory + activity towards the enzyme acetylcholinesterase ( EC 3.1.1.7).CHECKEDCCOP(=S)(OCC)SCSP(=S)(OCC)OCCInChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3RIZMRRKBZQXFOY-UHFFFAOYSA-N0384.48010383.987623Bis(S-(diethoxyphosphinothioyl)mercapto)methaneSYNONYMChemIDplusO,O,O',O'-tetraethyl + S,S'-methanediyl bis(dithiophosphate)SYNONYMIUPACO,O,O',O'-Tetraethyl + S,S'-methylenebis(phosphorodithioate)SYNONYMChemIDplusS,S'-Methylene + bis(O,O-diethyl phosphorodithioate)SYNONYMChemIDplusO,O,O',O'-tetraethyl + S,S'-methanediyl bis(phosphorodithioate)IUPAC NAMEIUPACC9H22O4P2S4ChemIDplus1804530Beilstein + Registry NumberBeilstein1804530Reaxys + Registry NumberReaxys563-12-2CAS + Registry NumberKEGG COMPOUND563-12-2CAS + Registry NumberChemIDplus563-12-2CAS + Registry NumberNIST Chemistry WebBook21366965PubMed + citationEurope PMC21560835PubMed + citationEurope PMC23127602PubMed + citationEurope PMC24398360PubMed + citationEurope PMC24401442PubMed + citationEurope PMC\n + \ Marvin 06250717252D \n\n 19 18 0 0 0 0 999 V2000\n + \ -4.9063 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1918 + \ 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3339 1.1000 + \ 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2385 0.6875 0.0000 + C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4773 0.6875 0.0000 O 0 + \ 0 0 0 0 0 0 0 0 0 0 0\n 0.8095 0.6875 0.0000 O 0 0 + \ 0 0 0 0 0 0 0 0 0 0\n 1.5240 1.1000 0.0000 C 0 0 0 + \ 0 0 0 0 0 0 0 0 0\n -2.7628 1.9250 0.0000 S 0 0 0 0 + \ 0 0 0 0 0 0 0 0\n 0.0950 1.9250 0.0000 S 0 0 0 0 0 + \ 0 0 0 0 0 0 0\n -0.6194 0.6875 0.0000 S 0 0 0 0 0 0 + \ 0 0 0 0 0 0\n -2.0484 0.6875 0.0000 S 0 0 0 0 0 0 0 + \ 0 0 0 0 0\n -2.7628 1.1000 0.0000 P 0 0 3 0 0 0 0 0 + \ 0 0 0 0\n 0.0950 1.1000 0.0000 P 0 0 3 0 0 0 0 0 0 + \ 0 0 0\n -2.9764 0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 + \ 0 0\n -2.3930 -0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 + \ 0\n -2.6065 -1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n + \ 0.3086 0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2748 + \ -0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0613 -1.0771 + \ 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n + \ 2 5 1 0 0 0 0\n 5 12 1 0 0 0 0\n 12 11 1 0 0 0 0\n 11 3 + \ 1 0 0 0 0\n 3 10 1 0 0 0 0\n 10 13 1 0 0 0 0\n 13 6 1 0 + \ 0 0 0\n 6 7 1 0 0 0 0\n 7 4 1 0 0 0 0\n 12 14 1 0 0 0 + \ 0\n 13 17 1 0 0 0 0\n 12 8 2 0 0 0 0\n 13 9 2 0 0 0 0\n + 14 15 1 0 0 0 0\n 15 16 1 0 0 0 0\n 17 18 1 0 0 0 0\n 18 19 + \ 1 0 0 0 0\nM END\nmol2Dtrue276PPDB + accessionC18725KEGG + COMPOUND accessionEthionWikipedia + accessioninsecticideCHEBI:24852has + roleCHECKEDfalseenvironmental + contaminantCHEBI:78298has roleCHECKEDfalseEC + 3.1.1.7 (acetylcholinesterase) inhibitorCHEBI:38462has + roleCHECKEDfalseorganic + thiophosphateCHEBI:37512is aCHECKEDfalseacaricideCHEBI:22153has + roleCHECKEDfalseagrochemicalCHEBI:33286has + roleCHECKEDfalse" + recorded_at: 2023-08-03 19:33:27 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: post + uri: http://www.ebi.ac.uk/webservices/chebi/2.0/webservice + body: + encoding: '' + string: |2- + + + + + + CHEBI:38951 + + + + headers: + Accept: multipart/* + Content-Type: text/xml; charset=utf-8 + SOAPAction: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + server: Apache-Coyote/1.1 + content-type: text/xml;charset=utf-8 + transfer-encoding: chunked + date: Thu, 03 Aug 2023 19:33:26 GMT + body: + encoding: '' + file: no + string: "CHEBI:38951tebupirimfosCHECKEDCCOP(=S)(OC(C)C)Oc1cnc(nc1)C(C)(C)CInChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3AWYOMXWDGWUJHS-UHFFFAOYSA-N0318.37316318.116703O-(2-(1,1-Dimethylethyl)-5-pyrimidinyl) + O-ethyl O-(1-methylethyl) phosphorothioateSYNONYMChemIDplusO-(2-tert-butylpyrimidin-5-yl) + O-ethyl O-isopropyl thiophosphateSYNONYMIUPACPhosphorothioic + acid, O-(2-(1,1-dimethylethyl)-5-pyrimidinyl) O-ethyl O-(1-methylethyl) esterSYNONYMChemIDplusPhostebupirimSYNONYMChemIDplusTebupirimphosSYNONYMChemIDplusO-(2-tert-butylpyrimidin-5-yl) + O-ethyl O-(propan-2-yl) phosphorothioateIUPAC NAMEIUPACC13H23N2O3PSChemIDplus96182-53-5CAS + Registry NumberKEGG COMPOUND96182-53-5CAS + Registry NumberChemIDplus\n + \ Marvin 07230717102D \n\n 20 20 0 0 0 0 999 V2000\n + \ -1.2315 2.5065 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2315 + \ 1.6815 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0\n -1.6440 0.9670 + \ 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2315 0.2526 0.0000 + C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6440 -0.4619 0.0000 C 0 + \ 0 0 0 0 0 0 0 0 0 0 0\n -1.9460 1.2690 0.0000 O 0 0 + \ 0 0 0 0 0 0 0 0 0 0\n -3.3749 1.2690 0.0000 C 0 0 0 + \ 0 0 0 0 0 0 0 0 0\n -2.6605 1.6815 0.0000 C 0 0 3 0 + \ 0 0 0 0 0 0 0 0\n -2.6605 2.5065 0.0000 C 0 0 0 0 0 + \ 0 0 0 0 0 0 0\n -0.5170 1.2690 0.0000 O 0 0 0 0 0 0 + \ 0 0 0 0 0 0\n 0.1974 1.6815 0.0000 C 0 0 0 0 0 0 0 + \ 0 0 0 0 0\n 0.1974 2.5065 0.0000 C 0 0 0 0 0 0 0 0 + \ 0 0 0 0\n 0.9119 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 + \ 0 0 0\n 0.9119 2.9190 0.0000 N 0 0 0 0 0 0 0 0 0 0 + \ 0 0\n 1.6264 1.6815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 + \ 0\n 1.6264 2.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n + \ 2.1273 3.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9242 + \ 2.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3408 2.9190 + \ 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 3.0553 3.3315 0.0000 + C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0 0 0 0\n 2 6 1 0 + \ 0 0 0\n 2 10 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 + \ 0\n 4 5 1 0 0 0 0\n 6 8 1 0 0 0 0\n 8 7 1 0 0 0 0\n + \ 8 9 1 0 0 0 0\n 10 11 1 0 0 0 0\n 12 11 2 0 0 0 0\n 11 13 + \ 1 0 0 0 0\n 14 12 1 0 0 0 0\n 14 16 2 0 0 0 0\n 13 15 2 0 + \ 0 0 0\n 15 16 1 0 0 0 0\n 16 19 1 0 0 0 0\n 19 17 1 0 0 0 + \ 0\n 19 18 1 0 0 0 0\n 19 20 1 0 0 0 0\nM END\nmol2Dtrue1572PPDB + accessionC18692KEGG + COMPOUND accessionEC 3.1.1.7 + (acetylcholinesterase) inhibitorCHEBI:38462has + roleCHECKEDfalseorganic + thiophosphateCHEBI:37512is aCHECKEDfalseorganothiophosphate + insecticideCHEBI:25715is aCHECKEDfalse2-tert-butylpyrimidin-5-olCHEBI:38952has + functional parentCHECKEDfalse" + recorded_at: 2023-08-03 19:33:27 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: post + uri: http://www.ebi.ac.uk/webservices/chebi/2.0/webservice + body: + encoding: '' + string: |2- + + + + + + CHEBI:38954 + + + + headers: + Accept: multipart/* + Content-Type: text/xml; charset=utf-8 + SOAPAction: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + server: Apache-Coyote/1.1 + content-type: text/xml;charset=utf-8 + transfer-encoding: chunked + date: Thu, 03 Aug 2023 19:33:27 GMT + body: + encoding: '' + file: no + string: |- + CHEBI:38954temephosAn organic sulfide that is diphenyl sulfide in which the hydrogen at the para position of each of the phenyl groups has been replaced by a (dimethoxyphosphorothioyl)oxy group.CHECKEDS=P(OC)(OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC)OCInChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3WWJZWCUNLNYYAU-UHFFFAOYSA-N0466.473465.989733AbateSYNONYMChemIDplusO,O'-(thiodi-4,1-phenylene) bis(O,O-dimethyl phosphorothioate)SYNONYMAlan Wood's PesticidesO,O'-(Thiodi-p-phenylene) O,O,O',O'-tetramethyl bis(phosphorothioate)SYNONYMChemIDplusO,O,O',O'-tetramethyl O,O'-(sulfanediyldi-4,1-phenylene) bis(phosphorothioate)SYNONYMAlan Wood's PesticidesO,O,O',O'-tetramethyl O,O'-(sulfanediyldibenzene-4,1-diyl) bis(thiophosphate)SYNONYMIUPACO,O,O',O'-tetramethyl O,O'-thiodi-p-phenylene bis(phosphorothioate)SYNONYMAlan Wood's PesticidesO,O,O',O'-tetramethyl O,O'-thiodi-p-phenylene diphosphorothioateSYNONYMAlan Wood's PesticidesPhosphorothioic acid, O,O'-(thiodi-4,1-phenylene) O,O,O',O'-tetramethyl esterSYNONYMChemIDplustemefosSYNONYMAlan Wood's PesticidesWhile 'temephos' is the ISO-approved name, the name 'temefos' is approved by the World Health Organization.2016-12-15temephosSYNONYMChEBIO,O,O',O'-tetramethyl O,O'-(sulfanediyldibenzene-4,1-diyl) bis(phosphorothioate)IUPAC NAMEIUPACC16H20O6P2S3ChEBI1896901Beilstein Registry NumberBeilstein3383-96-8CAS Registry NumberAlan Wood's Pesticides3383-96-8CAS Registry NumberChemIDplus3383-96-8CAS Registry NumberNIST Chemistry WebBook27180726PubMed citationEurope PMC27419140PubMed citationEurope PMC + Ketcher 12151613312D 1 1.00000 0.00000 0 + + 27 28 0 0 0 999 V2000 + 8.8962 -20.1508 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8962 -21.1509 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0300 -21.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1640 -21.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7623 -21.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6284 -21.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3605 -21.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4945 -21.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6284 -20.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4946 -19.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3606 -20.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2268 -19.6509 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2268 -18.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0929 -18.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3607 -18.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3608 -17.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0930 -17.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2269 -16.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2308 -15.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3405 -14.1705 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3566 -15.1704 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4987 -15.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6247 -15.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1210 -16.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1615 -16.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6266 -22.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6581 -22.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 + 2 3 1 0 0 0 + 2 5 1 0 0 0 + 3 4 1 0 0 0 + 5 6 1 0 0 0 + 8 6 2 0 0 0 + 6 9 1 0 0 0 + 7 8 1 0 0 0 + 7 11 2 0 0 0 + 9 10 2 0 0 0 + 10 11 1 0 0 0 + 11 12 1 0 0 0 + 12 13 1 0 0 0 + 14 13 2 0 0 0 + 13 15 1 0 0 0 + 14 17 1 0 0 0 + 15 16 2 0 0 0 + 16 18 1 0 0 0 + 18 17 2 0 0 0 + 18 19 1 0 0 0 + 19 21 1 0 0 0 + 21 20 2 0 0 0 + 21 22 1 0 0 0 + 22 23 1 0 0 0 + 21 24 1 0 0 0 + 24 25 1 0 0 0 + 2 26 1 0 0 0 + 26 27 1 0 0 0 + M END + mol2Dtrue + Ketcher 12151613312D 1 1.00000 0.00000 0 + + 27 28 0 0 0 999 V2000 + 8.4616 -17.1640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4616 -18.1639 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5955 -18.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7297 -18.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3275 -18.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1934 -18.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0593 -16.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1934 -17.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0593 -18.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9252 -18.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9252 -17.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7912 -16.6640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6570 -17.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5230 -16.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6570 -18.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5230 -18.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3889 -17.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3889 -18.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.2548 -18.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 17.1207 -17.1640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 17.1207 -18.1639 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9867 -18.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 18.8525 -18.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3719 -19.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 18.3358 -19.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1921 -19.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2236 -19.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 + 2 3 1 0 0 0 + 2 5 1 0 0 0 + 3 4 1 0 0 0 + 5 6 1 0 0 0 + 8 6 2 0 0 0 + 6 9 1 0 0 0 + 7 8 1 0 0 0 + 7 11 2 0 0 0 + 9 10 2 0 0 0 + 10 11 1 0 0 0 + 11 12 1 0 0 0 + 12 13 1 0 0 0 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index 00000000..96118aa7 --- /dev/null +++ b/tests/fixtures/chebi-correct.yml @@ -0,0 +1,720 @@ +http_interactions: +- request: + method: post + uri: http://www.ebi.ac.uk/webservices/chebi/2.0/webservice + body: + encoding: '' + string: |- + + + + + triclosan + ALL + 200 + ALL + + + + headers: + Accept: multipart/* + Content-Type: text/xml; charset=utf-8 + SOAPAction: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + server: Apache-Coyote/1.1 + content-type: text/xml;charset=utf-8 + transfer-encoding: chunked + date: Thu, 03 Aug 2023 19:34:25 GMT + body: + encoding: '' + file: no + string: CHEBI:164200triclosan0.883CHEBI:89302Triclosan + glucuronide0.262CHEBI:89301Triclosan + sulfate0.132 + recorded_at: 2023-08-03 19:34:28 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: post + uri: http://www.ebi.ac.uk/webservices/chebi/2.0/webservice + body: + encoding: '' + string: |2- + + + + + + Glyphosate + 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14 22 23 24\nM SBL 3 1 16\nM SMT 3 Me\nM + \ SDS EXP 1 3\nM END\nmol3Dfalse1-3-7-TRIMETHYLXANTHINEMetaCyc + accession463Drug + Central accessionC00001492KNApSAcK + accessionC07481KEGG + COMPOUND accessionCaffeineWikipedia + accessionCFFPDBeChem + accessionD00528KEGG + DRUG accessionDB00201DrugBank + accessionHMDB0001847HMDB + accessionLSM-2026LINCS + accessionEC 3.1.4.* (phosphoric + diester hydrolase) inhibitorCHEBI:50218has + roleCHECKEDfalsemouse + metaboliteCHEBI:75771has roleCHECKEDfalsegeroprotectorCHEBI:176497has + roleCHECKEDfalseEC + 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitorCHEBI:50925has + roleCHECKEDfalseryanodine + receptor agonistCHEBI:67114has roleCHECKEDfalsefungal + metaboliteCHEBI:76946has roleCHECKEDfalsepurine + alkaloidCHEBI:26385is aCHECKEDfalseadenosine + A2A receptor antagonistCHEBI:53121has + roleCHECKEDfalsepsychotropic + drugCHEBI:35471has roleCHECKEDfalsediureticCHEBI:35498has + roleCHECKEDfalsefood + additiveCHEBI:64047has roleCHECKEDfalseadjuvantCHEBI:60809has + roleCHECKEDfalsecentral + nervous system stimulantCHEBI:35337has + roleCHECKEDfalseadenosine + receptor antagonistCHEBI:71232has roleCHECKEDfalseplant + metaboliteCHEBI:76924has roleCHECKEDfalsehuman + blood serum metaboliteCHEBI:85234has + roleCHECKEDfalseenvironmental + contaminantCHEBI:78298has roleCHECKEDfalsexenobioticCHEBI:35703has + roleCHECKEDfalsetrimethylxanthineCHEBI:27134is + aCHECKEDfalsemutagenCHEBI:25435has + roleCHECKEDfalsecaffeine + monohydrateCHEBI:31332has partCHECKEDfalse8-(3-chlorostyryl)caffeineCHEBI:53115has + functional parentCHECKEDfalsesodium + caffeine benzoateCHEBI:32140has partCHECKEDfalseStravs + M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag2014-10-29Mus + musculusNCBI:txid10090PubMed + Id19425150Theobroma + cacaoNCBI:txid3641DOI10.1016/S0031-9422(00)00169-2Camellia + sinensisNCBI:txid4442PubMed + Id18068204Claviceps + sorghicolaNCBI:txid83213DOI10.1016/S0031-9422(00)00169-2Homo + sapiensNCBI:txid9606bloodUBERON:0000178ArticleMcPherson, + Richard A., ed. Tietz Clinical Guide to LaboratoryHomo + sapiensNCBI:txid9606cerebrospinal + fluidUBERON:0001359PubMed + Id17684518Homo + sapiensNCBI:txid9606salivaUBERON:0001836PubMed + Id12097436Homo + sapiensNCBI:txid9606urineBTO:0001419PubMed + Id21389975Homo + sapiensNCBI:txid9606blood + serumBTO:0000133MetaboLightsMTBLS90Homo + sapiensNCBI:txid9606MetaboLightsMTBLS88Homo + sapiensNCBI:txid9606MetaboLightsMTBLS266Homo + sapiensNCBI:txid9606MetaboLightsMTBLS263Homo + sapiensNCBI:txid9606MetaboLightsMTBLS124Homo + sapiensNCBI:txid9606MetaboLightsMTBLS264Homo + sapiensNCBI:txid9606MetaboLightsMTBLS93Homo + sapiensNCBI:txid9606MetaboLightsMTBLS87Homo + sapiensNCBI:txid9606MetaboLightsMTBLS90Homo + sapiensNCBI:txid9606MetaboLightsMTBLS267Homo + sapiensNCBI:txid9606MetaboLightsMTBLS265Homo + sapiensNCBI:txid9606MetaboLightsMTBLS100Homo + sapiensNCBI:txid9606MetaboLightsMTBLS20" + recorded_at: 2023-08-03 19:34:28 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 diff --git a/tests/fixtures/chebi-smiles.yml b/tests/fixtures/chebi-smiles.yml new file mode 100644 index 00000000..c8972e4a --- /dev/null +++ b/tests/fixtures/chebi-smiles.yml @@ -0,0 +1,86 @@ +http_interactions: +- request: + method: post + uri: http://www.ebi.ac.uk/webservices/chebi/2.0/webservice + body: + encoding: '' + string: |- + + + + + triclosan + ALL + 200 + ALL + + + + headers: + Accept: multipart/* + Content-Type: text/xml; charset=utf-8 + SOAPAction: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + server: Apache-Coyote/1.1 + content-type: text/xml;charset=utf-8 + transfer-encoding: chunked + date: Thu, 03 Aug 2023 19:34:28 GMT + body: + encoding: '' + file: no + string: CHEBI:164200triclosan0.883CHEBI:89302Triclosan + glucuronide0.262CHEBI:89301Triclosan + sulfate0.132 + recorded_at: 2023-08-03 19:34:29 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: post + uri: http://www.ebi.ac.uk/webservices/chebi/2.0/webservice + body: + encoding: '' + string: |2- + + + + + + C#C + SMILES + 200 + ALL + + + + headers: + Accept: multipart/* + Content-Type: text/xml; charset=utf-8 + SOAPAction: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + server: Apache-Coyote/1.1 + content-type: text/xml;charset=utf-8 + transfer-encoding: chunked + date: Thu, 03 Aug 2023 19:34:28 GMT + body: + encoding: '' + file: no + string: CHEBI:27518acetylene5.013 + recorded_at: 2023-08-03 19:34:29 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 diff --git a/tests/testthat/test-chebi.R b/tests/testthat/test-chebi.R index a3174d62..47705395 100644 --- a/tests/testthat/test-chebi.R +++ b/tests/testthat/test-chebi.R @@ -1,12 +1,14 @@ up <- ping_service("chebi") test_that("examples in the article are unchanged", { - skip_on_cran() - skip_if_not(up, "CHEBI service is down") + # skip_on_cran() + # skip_if_not(up, "CHEBI service is down") utils::data("lc50", package = "webchem") cas_rns <- lc50[order(lc50$value)[1:3], "cas"] - chebiids <- get_chebiid(cas_rns) - comp <- chebi_comp_entity(chebiids$chebiid) + vcr::use_cassette("chebi-article", { + chebiids <- get_chebiid(cas_rns) + comp <- chebi_comp_entity(chebiids$chebiid) + }) pars <- lapply(comp, function(x) { with(x, parents[parents$type == "has role", ]) }) @@ -26,12 +28,14 @@ test_that("examples in the article are unchanged", { }) test_that("chebi returns correct results", { - skip_on_cran() - skip_if_not(up, "CHEBI service is down") - a <- get_chebiid("Glyphosate", from = "all") - b <- get_chebiid(c("triclosan", "glyphosate", "balloon", NA)) - A <- chebi_comp_entity("CHEBI:27744") - B <- chebi_comp_entity("27732") + # skip_on_cran() + # skip_if_not(up, "CHEBI service is down") + vcr::use_cassette("chebi-correct", { + a <- get_chebiid("Glyphosate", from = "all") + b <- get_chebiid(c("triclosan", "glyphosate", "balloon", NA)) + A <- chebi_comp_entity("CHEBI:27744") + B <- chebi_comp_entity("27732") + }) expect_s3_class(a, "data.frame") expect_s3_class(b, "data.frame") @@ -47,8 +51,9 @@ test_that("chebi returns correct results", { }) test_that("get_chebiid() handles special characters in SMILES",{ - skip_on_cran() - skip_if_not(up, "CHEBI service is down") - - expect_equal(get_chebiid("C#C", from = "smiles")$chebiid, "CHEBI:27518") + # skip_on_cran() + # skip_if_not(up, "CHEBI service is down") + vcr::use_cassette("chebi-smiles", { + expect_equal(get_chebiid("C#C", from = "smiles")$chebiid, "CHEBI:27518") + }) }) From 61d3ea8f4fdb89bbf6a1e9717301491ce34fa3af Mon Sep 17 00:00:00 2001 From: "Eric R. Scott" Date: Thu, 3 Aug 2023 15:47:24 -0400 Subject: [PATCH 2/8] action to run test() with vcr disabled once a week on sunday at noon (and on push & PR) --- .github/workflows/check-api-stability.yaml | 35 ++++++++++++++++++++++ 1 file changed, 35 insertions(+) create mode 100644 .github/workflows/check-api-stability.yaml diff --git a/.github/workflows/check-api-stability.yaml b/.github/workflows/check-api-stability.yaml new file mode 100644 index 00000000..799df8ef --- /dev/null +++ b/.github/workflows/check-api-stability.yaml @@ -0,0 +1,35 @@ +# Workflow derived from +# https://github.com/r-lib/actions/blob/v2-branch/examples/check-standard.yaml + +on: + push: + branches: [main, master] + pull_request: + branches: [main, master] + schedule: + cron: "0 12 * * 0" + +name: Run tests without {vcr} + +jobs: + test: + runs-on: ubuntu-latest + + env: + GITHUB_PAT: ${{ secrets.GITHUB_TOKEN }} + VCR_TURN_OFF: true + + steps: + - uses: actions/checkout@v3 + + - uses: r-lib/actions/setup-r@v2 + with: + use-public-rspm: true + + - uses: r-lib/actions/setup-r-dependencies@v2 + with: + extra-packages: any::testthat + + - name: run tests + run: | + testthat::test_local() \ No newline at end of file From 2add1efc29172a3971d841618fd3e5541de82e24 Mon Sep 17 00:00:00 2001 From: "Eric R. Scott" Date: Thu, 3 Aug 2023 15:52:40 -0400 Subject: [PATCH 3/8] remove redundant test --- tests/testthat/test-cir.R | 34 ++++++++++++++-------------------- 1 file changed, 14 insertions(+), 20 deletions(-) diff --git a/tests/testthat/test-cir.R b/tests/testthat/test-cir.R index 60239856..abc084a6 100644 --- a/tests/testthat/test-cir.R +++ b/tests/testthat/test-cir.R @@ -1,26 +1,20 @@ up <- ping_service("cir") test_that("cir_query()", { - skip_on_cran() - skip_if_not(up, "CIR server is down") - - expect_equal(cir_query('Triclosan', 'mw')$mw[1], 289.5451) - expect_equal(cir_query('xxxxxxx', 'mw')$mw[1], NA) - expect_equal(cir_query("3380-34-5", 'stdinchikey', resolver = 'cas_number')$stdinchikey[1], - "InChIKey=XEFQLINVKFYRCS-UHFFFAOYSA-N") - expect_true(nrow(cir_query('Triclosan', 'cas')) > 1) - expect_true(nrow(cir_query('Triclosan', 'cas', match = "first")) == 1) - expect_true(nrow(cir_query(c('Triclosan', 'Aspirin'), 'cas', match = "first")) == 2) - - expect_equal(cir_query('acetic acid', 'mw', match = "first"), - tibble(query = "acetic acid", mw = 60.0524)) - -}) - -test_that("cir_query() doesn't mistake NA for sodium", { - skip_on_cran() - skip_if_not(up, "CIR server is down") + # skip_on_cran() + # skip_if_not(up, "CIR server is down") + vcr::use_cassette("cir_query", { + expect_equal(cir_query('Triclosan', 'mw')$mw[1], 289.5451) + expect_equal(cir_query('xxxxxxx', 'mw')$mw[1], NA) + expect_equal(cir_query("3380-34-5", 'stdinchikey', resolver = 'cas_number')$stdinchikey[1], + "InChIKey=XEFQLINVKFYRCS-UHFFFAOYSA-N") + expect_true(nrow(cir_query('Triclosan', 'cas')) > 1) + expect_true(nrow(cir_query('Triclosan', 'cas', match = "first")) == 1) + expect_true(nrow(cir_query(c('Triclosan', 'Aspirin'), 'cas', match = "first")) == 2) + + expect_equal(cir_query('acetic acid', 'mw', match = "first"), + tibble(query = "acetic acid", mw = 60.0524)) + }) - expect_true(is.na(cir_query(as.character(NA), 'cas')$cas)) }) test_that("cir_query() handles special characters in SMILES", { From 968a96427537e2183005e4f275cd2a06dfe9c509 Mon Sep 17 00:00:00 2001 From: "Eric R. Scott" Date: Thu, 3 Aug 2023 15:58:50 -0400 Subject: [PATCH 4/8] vcr cts --- tests/fixtures/cts_compinfo.yml | 4203 ++++++++++ tests/fixtures/cts_convert.yml | 12283 +++++++++++++++++++++++++++++ tests/fixtures/cts_from-to.yml | 1640 ++++ tests/testthat/test-chemspider.R | 33 +- tests/testthat/test-cir.R | 26 +- tests/testthat/test-cts.R | 64 +- 6 files changed, 18187 insertions(+), 62 deletions(-) create mode 100644 tests/fixtures/cts_compinfo.yml create mode 100644 tests/fixtures/cts_convert.yml create mode 100644 tests/fixtures/cts_from-to.yml diff --git a/tests/fixtures/cts_compinfo.yml b/tests/fixtures/cts_compinfo.yml new file mode 100644 index 00000000..1adff5f5 --- /dev/null +++ b/tests/fixtures/cts_compinfo.yml @@ -0,0 +1,4203 @@ +http_interactions: +- request: + method: get + uri: http://cts.fiehnlab.ucdavis.edu/service/compound/XEFQLINVKFYRCS-UHFFFAOYSA-N + body: + encoding: '' + string: '' + headers: + Accept: application/json, text/xml, application/xml, */* + Content-Type: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + date: Thu, 03 Aug 2023 19:55:40 GMT + vary: Accept-Encoding + content-encoding: gzip + content-type: application/json;charset=utf-8 + transfer-encoding: chunked + body: + encoding: '' + file: no + string: "{\n \"inchikey\": \"XEFQLINVKFYRCS-UHFFFAOYSA-N\",\n \"inchicode\": + \"InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H\",\n + \ \"molweight\": 289.54204,\n \"exactmass\": 287.95116,\n \"formula\": \"C12H7Cl3O2\",\n + \ \"dataSourcesCount\": 120,\n \"referencesCount\": 854,\n \"pubmedHits\": + 1547,\n \"smiles\": \"\",\n \"synonyms\": \n [\n {\n \"type\": + \"Synonym\",\n \"name\": \"Triclosan\",\n \"score\": 0\n },\n + \ {\n \"type\": \"Synonym\",\n \"name\": \"DNDI1246774\",\n \"score\": + 0\n },\n {\n \"type\": \"IUPAC Name (Allowed)\",\n \"name\": + \"5-chloro-2-(2,4-dichlorophenoxy)phenol\",\n \"score\": 0\n },\n + \ {\n \"type\": \"IUPAC Name (Preferred)\",\n \"name\": \"Triclosan\",\n + \ \"score\": 0\n },\n {\n \"type\": \"Synonym\",\n \"name\": + \"triclosan\",\n \"score\": 0\n },\n {\n \"type\": \"Synonym\",\n + \ \"name\": \"Irgasan DP 30\",\n \"score\": 0\n },\n {\n \"type\": + \"Synonym\",\n \"name\": \"CH-3565\",\n \"score\": 0\n },\n {\n + \ \"type\": \"Synonym\",\n \"name\": \"5-chloro-2-(2, 4-dichlorophenoxy)phenol\",\n + \ \"score\": 0\n },\n {\n \"type\": \"IUPAC Name (CAS-like + Style)\",\n \"name\": \"5-chloro-2-(2,4-dichlorophenoxy)phenol\",\n \"score\": + 0\n },\n {\n \"type\": \"Synonym\",\n \"name\": \"Triclosan + (USP/INN)\",\n \"score\": 0\n },\n {\n \"type\": \"IUPAC Name + (Preferred)\",\n \"name\": \"5-chloro-2-(2,4-dichlorophenoxy)phenol\",\n + \ \"score\": 0\n },\n {\n \"type\": \"IUPAC Name (Traditional)\",\n + \ \"name\": \"5-chloro-2-(2,4-dichlorophenoxy)phenol\",\n \"score\": + 0\n },\n {\n \"type\": \"IUPAC Name (Systematic)\",\n \"name\": + \"2-[2,4-bis(chloranyl)phenoxy]-5-chloranyl-phenol\",\n \"score\": 0\n + \ },\n {\n \"type\": \"Synonym\",\n \"name\": \"Stri-Dex cleansing + bar (TN)\",\n \"score\": 0\n },\n {\n \"type\": \"Synonym\",\n + \ \"name\": \"Cloxifenol\",\n \"score\": 0\n }\n ],\n \"externalIds\": + \n [\n {\n \"name\": \"BindingDB\",\n \"value\": \"8726\",\n + \ \"url\": \"http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=8726&entryid=1081\"\n + \ },\n {\n \"name\": \"Tox21\",\n \"value\": \"NCGC00159417-02\",\n + \ \"url\": \"https://tripod.nih.gov/tox21/samples/Tox21_111648\"\n },\n + \ {\n \"name\": \"MMDB\",\n \"value\": \"77488.6\",\n \"url\": + \"http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=77488\"\n },\n + \ {\n \"name\": \"MMDB\",\n \"value\": \"87724.6\",\n \"url\": + \"http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=87724\"\n },\n + \ {\n \"name\": \"Pubchem SID\",\n \"value\": \"24698180\",\n + \ \"url\": \"https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=24698180\"\n + \ },\n {\n \"name\": \"MMDB\",\n \"value\": \"86373.6\",\n + \ \"url\": \"http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=86373\"\n + \ },\n {\n \"name\": \"Pubchem SID\",\n \"value\": \"136907267\",\n + \ \"url\": \"https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=136907267\"\n + \ },\n {\n \"name\": \"ICCB-Longwood/NSRB Screening Facility, Harvard + Medical School\",\n \"value\": \"HMS2270M06\",\n \"url\": \"\"\n + \ },\n {\n \"name\": \"AK Scientific, Inc. (AKSCI)\",\n \"value\": + \"69778\",\n \"url\": \"http://www.aksci.com/item_detail.php?cat=69778\"\n + \ },\n {\n \"name\": \"TimTec\",\n \"value\": \"ST50826110\",\n + \ \"url\": \"\"\n },\n {\n \"name\": \"Human Metabolome Database\",\n + \ \"value\": \"HMDB0061385\",\n \"url\": \"http://www.hmdb.ca/metabolites/HMDB0061385\"\n + \ },\n {\n \"name\": \"MMDB\",\n \"value\": \"87723.5\",\n + \ \"url\": \"http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=87723\"\n + \ },\n {\n \"name\": \"PubChem CID\",\n \"value\": \"5564\",\n + \ \"url\": \"https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi\"\n + \ },\n {\n \"name\": \"CAPOT\",\n \"value\": \"PubChem9026\",\n + \ \"url\": \"http://www.capotchem.com/en/9026.htm\"\n },\n {\n \"name\": + \"Pubchem SID\",\n \"value\": \"117695801\",\n \"url\": \"https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=117695801\"\n + \ },\n {\n \"name\": \"Pubchem SID\",\n \"value\": \"830483\",\n + \ \"url\": 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\"https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=144071804\"\n + \ },\n {\n \"name\": \"MLSMR\",\n \"value\": \"MLS001335938\",\n + \ \"url\": \"\"\n },\n {\n \"name\": \"Shanghai Institute of + Organic Chemistry\",\n \"value\": \"1nhg\",\n \"url\": \"http://www.pdbbind-cn.org/quickpdb.asp?quickpdb=1nhg\"\n + \ },\n {\n \"name\": \"MLSMR\",\n \"value\": \"MLS001074876\",\n + \ \"url\": \"\"\n },\n {\n \"name\": \"Pubchem SID\",\n \"value\": + \"113584959\",\n \"url\": \"https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=113584959\"\n + \ },\n {\n \"name\": \"Pubchem SID\",\n \"value\": \"85256706\",\n + \ \"url\": \"https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=85256706\"\n + \ },\n {\n \"name\": \"MMDB\",\n \"value\": \"11303.4\",\n + \ \"url\": \"http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=11303\"\n + \ },\n {\n \"name\": \"EPA DSSTox\",\n \"value\": \"40328\",\n + \ \"url\": \"\"\n },\n {\n \"name\": \"Thomson Pharma\",\n + \ \"value\": \"00026732\",\n \"url\": \"http://www.thomson-pharma.com/report/chemistry?ch=TS00026732\"\n + \ },\n {\n \"name\": \"Pubchem SID\",\n \"value\": \"53800864\",\n + \ \"url\": \"https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=53800864\"\n + \ },\n {\n \"name\": \"Pubchem SID\",\n \"value\": \"103022876\",\n + \ \"url\": \"https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=103022876\"\n + \ },\n {\n \"name\": \"MMDB\",\n \"value\": \"89179.4\",\n + \ \"url\": \"http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=89179\"\n + \ },\n {\n \"name\": \"Amadis Chemical\",\n \"value\": \"A821950\",\n + \ \"url\": \"http://www.amadischem.com/en-US/ProductDetail.aspx?catalog=A821950\"\n + \ },\n {\n \"name\": \"NIST\",\n \"value\": \"XEFQLINVKFYRCS-UHFFFAOYSA-N\",\n + \ \"url\": \"\"\n },\n {\n \"name\": \"Pubchem SID\",\n \"value\": + \"138139326\",\n \"url\": \"https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=138139326\"\n + \ },\n {\n \"name\": \"Pubchem SID\",\n \"value\": \"170483649\",\n + \ \"url\": \"https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=170483649\"\n + \ },\n {\n \"name\": \"ICCB-Longwood/NSRB Screening Facility, Harvard + Medical School\",\n \"value\": \"HMS3259K19\",\n \"url\": \"http://iccb.med.harvard.edu/screening/compound_libraries/ncc2.htm\"\n + \ },\n {\n \"name\": \"NIAID\",\n \"value\": \"095068\",\n + \ \"url\": \"http://chemdb.niaid.nih.gov/CompoundDetails.aspx?AIDSNO=095068\"\n + \ },\n {\n \"name\": \"Pubchem SID\",\n \"value\": \"163687196\",\n + \ \"url\": \"https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=163687196\"\n + \ }\n ]\n}" + recorded_at: 2023-08-03 19:57:54 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: get + uri: http://cts.fiehnlab.ucdavis.edu/service/conversion/fromValues + body: + encoding: '' + string: '' + headers: + Accept: application/json, text/xml, application/xml, */* + Content-Type: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + date: Thu, 03 Aug 2023 19:57:54 GMT + vary: Accept-Encoding + content-encoding: gzip + content-type: application/json;charset=utf-8 + transfer-encoding: chunked + body: + encoding: '' + file: no + string: |2- + + [ + "BioCyc", + "CAS", + "ChEBI", + "Chemical Name", + "Human Metabolome Database", + "InChIKey", + "KEGG", + "LMSD", + "LipidMAPS", + "PubChem CID", + "SMILES", + "Pubchem SID", + "ChemSpider", + "ChemDB", + "ChEMBL", + "ChemBank", + "ZINC", + "Broad Institute", + "The Scripps Research Institute Molecular Screening Center", + "DrugBank", + "MMDB", + "ChemMol", + "NIAID", + "Southern Research Institute", + "NIH Clinical Collection", + "Comparative Toxicogenomics Database", + "MolPort", + "SMID", + "ChemBridge", + "GlaxoSmithKline (GSK)", + "NINDS Approved Drug Screening Program", + "NIST", + "SCRIPDB", + "Southern Research Specialized Biocontainment Screening Center", + "TimTec", + "Tox21", + "Web of Science", + "ABI Chem", + "Center for Chemical Genomics, University of Michigan", + "ChemIDplus", + "Sigma-Aldrich", + "ASINEX", + "ChemBlock", + "DiscoveryGate", + "Specs", + "Ambinter", + "Emory University Molecular Libraries Screening Center", + "MLSMR", + "Vitas-M Laboratory", + "AAA Chemistry", + "ChemFrog", + "Isoprenoids", + "NCGC", + "Acesobio", + "ALDRICH", + "Ambit Biosciences", + "CLRI (CSIR)", + "InFarmatik", + "IS Chemical Technology", + "MOLI", + "SIGMA", + "Tetrahedron Scientific Inc", + "Thomson Pharma", + "ABBLIS Chemicals", + "Abbott Labs", + "AbMole Bioscience", + "Achemica", + "Acorn PharmaTech", + "Active Biopharma", + "Adooq BioScience", + "AKos Consulting & Solutions", + "AK Scientific, Inc. (AKSCI)", + "Alagar Yadav, Karpagam University", + "Alinda Chemical", + "Alsachim", + "Amadis Chemical", + "Amatye", + "AmicBase - Antimicrobial Activities", + "Angene Chemical", + "Angene International", + "Ark Pharm, Inc.", + "BioChemPartner", + "BroadPharm", + "Chembase.cn", + "Chembo", + "chemicalize.org by ChemAxon", + "Fragmenta", + "Anitha, Department of Bioinformatics, Karpagam University", + "Annker Organics", + "Anward", + "Apeiron Synthesis", + "ApexBio Technology", + "Apexmol", + "Aromsyn catalogue", + "Aronis", + "Aurora Fine Chemicals LLC", + "Aurum Pharmatech LLC", + "Avanti Polar Lipids", + "Beijing Advanced Technology Co, Ltd", + "Bertin Pharma", + "Bhaskar Lab, Department of Zoology, Sri Venkateswara University", + "BIDD", + "BIND", + "BindingDB", + "Biological Magnetic Resonance Data Bank (BMRB)", + "Bioprocess Technology Lab, Department of Microbiology, Bharathidasan University", + "Biosynth", + "Burnham Center for Chemical Genomics", + "Calbiochem", + "Cambridge Crystallographic Data Centre", + "CAPOT", + "Cayman Chemical", + "CC_PMLSC", + "ChemExper Chemical Directory", + "Chemical Biology Department, Max Planck Institute of Molecular Physiology", + "ChemScene", + "ChemSynthesis", + "ChemTik", + "Chiralblock Biosciences", + "Circadian Research, Kay Laboratory, University of California at San Diego (UCSD)", + "CMLD-BU", + "Columbia University Molecular Screening Center", + "Creasyn Finechem", + "Department of Pharmacy, LMU", + "DTP/NCI", + "EDASA Scientific Compounds June 2013", + "EMD Biosciences", + "Enamine", + "Ennopharm", + "EPA DSSTox", + "Excenen Pharmatech", + "Exchemistry", + "FINETECH", + "Finley and King Labs, Harvard Medical School", + "FLUKA", + "ForeChem", + "Georganics", + "GLIDA, GPCR-Ligand Database", + "GNF / Scripps Winzeler lab", + "Golm Metabolome Database (GMD), Max Planck Institute of Molecular Plant Physiology", + "Hangzhou APIChem Technology", + "Hangzhou Trylead Chemical Technology", + "HDH Pharma", + "HUMGENEX", + "IBCH RAS", + "IBM", + "ICCB-Longwood/NSRB Screening Facility, Harvard Medical School", + "Immunology Lab, Department of Biotechnology, Calicut University", + "Inhibitor 2", + "Insect Molecular Biology Lab, Department of Environmental Biotechnology, Bharathidasan University", + "iThemba Pharmaceuticals", + "IUPHAR-DB", + "Jamson Pharmachem Technology", + "Japan Chemical Substance Dictionary (Nikkaji)", + "Johns Hopkins Ion Channel Center", + "Kingston Chemistry", + "KUMGM", + "LeadScope", + "MedChemexpress MCE", + "MICAD", + "MIC Scientific", + "Milwaukee Institute for Drug Discovery", + "Molecular Libraries Program, Specialized Chemistry Center, University of Kansas", + "MP Biomedicals", + "MTDP", + "Nanjing Pharmaceutical Factory", + "Nantong Baihua Bio-Pharmaceutical Co., Ltd", + "Nature Chemical Biology", + "Nature Chemistry", + "Nature Communications", + "NIST Chemistry WebBook", + "Nitric Oxide Research, National Cancer Institute (NCI)", + "NMMLSC", + "NMRShiftDB", + "NovoSeek", + "Oakwood Products", + "ORST SMALL MOLECULE SCREENING CENTER", + "P3 BioSystems", + "PANACHE", + "Paul Baures", + "PCMD", + "PDSP", + "PENN-ABS", + "PennChem-GAM", + "PFC", + "P.Ravikumar, M.Jeyam and G.Shalini. Biochematics Division, Bharathiar University", + "priyadharshini sabarathinam angayarkanni murugesh palaniswamy", + "Prous Science Drugs of the Future", + "Rangan Lab, Department of Biotechnology, IIT Guwahati", + "R&D Chemicals", + "R.Sathishkumar, Phytomatics Laboratory, Department of Bioinformatics, Bharathiar University", + "RSChem, LLC", + "SASTRA University, Quorum sensing and Peptidomimetics Laboratory", + "Selleckbio", + "Selleck Chemicals", + "SGCOxCompounds", + "SGCStoCompounds", + "S.GURUDEEBAN, T.RAMANATHAN & K.SATYAVANI, Marine Medicinal Plant Biotechnology Laboratory, Faculty of Marine Sciences, Annamalai Universtiy", + "Shanghai Institute of Organic Chemistry", + "Shanghai Sinofluoro Scientific Company", + "SLING Consortium", + "SRMLSC", + "Structural Genomics Consortium", + "SureChem", + "SYNCHEM OHG", + "Syntechem", + "TCI (Tokyo Chemical Industry)", + "ten Dijke Lab, Leiden University Medical Center", + "Therapeutic Targets Database", + "Total TOSLab Building-Blocks", + "True PharmaChem", + "Tyger Scientific", + "UCLA Molecular Screening Shared Resource", + "UM-BBD", + "UniCarbKB", + "University of Pittsburgh Molecular Library Screening Center", + "UPCMLD", + "Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters", + "Vanderbilt Specialized Chemistry Center", + "Vanderbilt University Medical Center", + "VIT University", + "Watec Laboratories", + "Watson International Ltd", + "xPharm", + "Zancheng Functional Chemicals", + "zealing chemical" + ] + recorded_at: 2023-08-03 19:57:54 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 diff --git a/tests/testthat/test-chemspider.R b/tests/testthat/test-chemspider.R index 5fe40342..7c1f9e25 100644 --- a/tests/testthat/test-chemspider.R +++ b/tests/testthat/test-chemspider.R @@ -19,7 +19,7 @@ test_that("examples in the article are unchanged", { test_that("cs_check_key() can find API key in my local .Renviron", { - expect_type(cs_check_key(), "character") + expect_type(cs_check_key(), "character") }) test_that("cs_datasources()", { @@ -76,18 +76,18 @@ test_that("get_csid()", { # get_csid() works with cs_control() c1 <- utils::head(get_csid("iron oxide", from = "name", order_by = "recordId")) c3 <- utils::head(get_csid("iron oxide", from = "name", - order_by = "molecularWeight")) + order_by = "molecularWeight")) c4 <- utils::head(get_csid("C6H12O6", from = "formula", - order_by = "referenceCount", - order_direction = "descending")) + order_by = "referenceCount", + order_direction = "descending")) c5 <- utils::head(get_csid("C6H12O6", from = "formula", order_by = "dataSourceCount", - order_direction = "descending")) + order_direction = "descending")) c6 <- utils::head(get_csid("C6H12O6", from = "formula", order_by = "pubMedCount", - order_direction = "descending")) + order_direction = "descending")) c7 <- utils::head(get_csid("C6H12O6", from = "formula", order_by = "rscCount", - order_direction = "descending")) + order_direction = "descending")) c8 <- utils::head(get_csid("iron oxide", from = "name", order_by = "molecularWeight", - order_direction = "descending")) + order_direction = "descending")) # get_csid() handles special characters in SMILES d1 <- get_csid("C#C", from = "smiles") @@ -100,7 +100,7 @@ test_that("get_csid()", { # get_csid() can query inchikeys g1 <- get_csid("QTBSBXVTEAMEQO-UHFFFAOYSA-N", from = "inchikey") - }) + }) # get_csid() works with defaults expect_s3_class(a, "data.frame") @@ -231,11 +231,12 @@ test_that("cs_compinfo()", { expect_equal(dim(b), c(2, 18)) }) -#need to figure out how to test images with vcr -#test_that("cs_img()", { - - #imgs <- cs_img(c(682, 5363, "balloon", NA), dir = tempdir()) +#TODO: need to figure out how to test images with vcr +test_that("cs_img()", { + skip_on_cran() + skip_if_not(ping_service("cs"), "Chemspider is down") + imgs <- cs_img(c(682, 5363, "balloon", NA), dir = tempdir()) - #expect_true(file.exists(paste0(tempdir(), "/", "682.png"))) - #expect_true(file.exists(paste0(tempdir(), "/", "5363.png"))) -#}) + expect_true(file.exists(paste0(tempdir(), "/", "682.png"))) + expect_true(file.exists(paste0(tempdir(), "/", "5363.png"))) +}) diff --git a/tests/testthat/test-cir.R b/tests/testthat/test-cir.R index abc084a6..7be403a0 100644 --- a/tests/testthat/test-cir.R +++ b/tests/testthat/test-cir.R @@ -1,26 +1,23 @@ up <- ping_service("cir") test_that("cir_query()", { - # skip_on_cran() - # skip_if_not(up, "CIR server is down") - vcr::use_cassette("cir_query", { - expect_equal(cir_query('Triclosan', 'mw')$mw[1], 289.5451) - expect_equal(cir_query('xxxxxxx', 'mw')$mw[1], NA) - expect_equal(cir_query("3380-34-5", 'stdinchikey', resolver = 'cas_number')$stdinchikey[1], - "InChIKey=XEFQLINVKFYRCS-UHFFFAOYSA-N") - expect_true(nrow(cir_query('Triclosan', 'cas')) > 1) - expect_true(nrow(cir_query('Triclosan', 'cas', match = "first")) == 1) - expect_true(nrow(cir_query(c('Triclosan', 'Aspirin'), 'cas', match = "first")) == 2) + skip_on_cran() + skip_if_not(up, "CIR server is down") + expect_equal(cir_query('Triclosan', 'mw')$mw[1], 289.5451) + expect_equal(cir_query('xxxxxxx', 'mw')$mw[1], NA) + expect_equal(cir_query("3380-34-5", 'stdinchikey', resolver = 'cas_number')$stdinchikey[1], + "InChIKey=XEFQLINVKFYRCS-UHFFFAOYSA-N") + expect_true(nrow(cir_query('Triclosan', 'cas')) > 1) + expect_true(nrow(cir_query('Triclosan', 'cas', match = "first")) == 1) + expect_true(nrow(cir_query(c('Triclosan', 'Aspirin'), 'cas', match = "first")) == 2) - expect_equal(cir_query('acetic acid', 'mw', match = "first"), - tibble(query = "acetic acid", mw = 60.0524)) - }) + expect_equal(cir_query('acetic acid', 'mw', match = "first"), + tibble(query = "acetic acid", mw = 60.0524)) }) test_that("cir_query() handles special characters in SMILES", { skip_on_cran() skip_if_not(up, "CIR server is down") - expect_equal(cir_query("C#C", representation = "inchikey")$inchikey, "InChIKey=HSFWRNGVRCDJHI-UHFFFAOYNA-N") }) @@ -28,7 +25,6 @@ test_that("cir_query() handles special characters in SMILES", { test_that("cir_query() handles NA queries and queries that return NA", { skip_on_cran() skip_if_not(up, "CIR server is down") - expect_identical( cir_query(c("Triclosan", "pumpkin", NA), representation = "cas",match = "first"), tibble(query = c("Triclosan", "pumpkin", NA_character_), diff --git a/tests/testthat/test-cts.R b/tests/testthat/test-cts.R index fccf8829..f64b1a2f 100644 --- a/tests/testthat/test-cts.R +++ b/tests/testthat/test-cts.R @@ -1,16 +1,16 @@ up <- ping_service("cts") test_that("cts_compinfo()", { - skip_on_cran() - - skip_if_not(up, "CTS service down") - - expect_true(is.na(cts_compinfo("xxx"))) - - o1 <- suppressWarnings(cts_compinfo("XEFQLINVKFYRCS-UHFFFAOYSA-N")) - o2 <- suppressWarnings(cts_compinfo(c("XEFQLINVKFYRCS-UHFFFAOYSA-N", - "XEFQLINVKFYRCS-UHFFFAOYSA-X"))) - expect_equal(suppressWarnings(cts_compinfo("XEFQLINVKFYRCS-UHFFFAOYSA-X"))[[1]], NA) - expect_true(is.na(cts_compinfo("XEFQLINVKFYRCS-UHFFFAOYSA-X"))) + # skip_on_cran() + # skip_if_not(up, "CTS service down") + vcr::use_cassette("cts_compinfo", { + expect_true(is.na(cts_compinfo("xxx"))) + + o1 <- suppressWarnings(cts_compinfo("XEFQLINVKFYRCS-UHFFFAOYSA-N")) + o2 <- suppressWarnings(cts_compinfo(c("XEFQLINVKFYRCS-UHFFFAOYSA-N", + "XEFQLINVKFYRCS-UHFFFAOYSA-X"))) + expect_equal(suppressWarnings(cts_compinfo("XEFQLINVKFYRCS-UHFFFAOYSA-X"))[[1]], NA) + expect_true(is.na(cts_compinfo("XEFQLINVKFYRCS-UHFFFAOYSA-X"))) + }) expect_length(o1[[1]], 11) expect_equal(round(o1[[1]][["molweight"]], 3), 289.542) expect_length(o2, 2) @@ -19,36 +19,38 @@ test_that("cts_compinfo()", { test_that("cts_convert()", { - skip_on_cran() - skip_if_not(up, "CTS service down") + # skip_on_cran() + # skip_if_not(up, "CTS service down") comp <- c('Triclosan', 'Hexane') - expect_error(cts_convert(comp, c('Chemical Name', 'CAS'), 'CAS')) - expect_error(cts_convert('Triclosan', 'CAS')) - expect_true(is.na(cts_convert('xxxx', 'Chemical Name', 'inchikey'))) - - o1 <- cts_convert(comp, 'Chemical Name', 'inchikey', match = "first") - expect_length(o1, 2) - - expect_equal(o1[[1]], 'XEFQLINVKFYRCS-UHFFFAOYSA-N') + vcr::use_cassette("cts_convert", { + expect_error(cts_convert(comp, c('Chemical Name', 'CAS'), 'CAS')) + expect_error(cts_convert('Triclosan', 'CAS')) + expect_true(is.na(cts_convert('xxxx', 'Chemical Name', 'inchikey'))) - expect_equal(cts_convert("triclosan", "chemical name", "inchikey")$triclosan, - "XEFQLINVKFYRCS-UHFFFAOYSA-N") + o1 <- cts_convert(comp, 'Chemical Name', 'inchikey', match = "first") + expect_length(o1, 2) - expect_equal(cts_convert(NA, from = "Chemical Name", to = "inchikey"), - list(NA), ignore_attr = TRUE) + expect_equal(o1[[1]], 'XEFQLINVKFYRCS-UHFFFAOYSA-N') - expect_equal(cts_convert(180, "pubchem cid", "inchikey")[[1]], - "CSCPPACGZOOCGX-UHFFFAOYSA-N") + expect_equal(cts_convert("triclosan", "chemical name", "inchikey")$triclosan, + "XEFQLINVKFYRCS-UHFFFAOYSA-N") + expect_equal(cts_convert(NA, from = "Chemical Name", to = "inchikey"), + list(NA), ignore_attr = TRUE) + expect_equal(cts_convert(180, "pubchem cid", "inchikey")[[1]], + "CSCPPACGZOOCGX-UHFFFAOYSA-N") + }) }) test_that("fromto", { - skip_on_cran() - skip_if_not(up, "CTS service down") - to <- cts_to() - from <- cts_from() + # skip_on_cran() + # skip_if_not(up, "CTS service down") + vcr::use_cassette("cts_from-to", { + to <- cts_to() + from <- cts_from() + }) expect_type(to, "character") expect_type(from, "character") From a8eac2362c005c0fdbfea0bb8dc7fa567c4020cd Mon Sep 17 00:00:00 2001 From: "Eric R. Scott" Date: Thu, 3 Aug 2023 16:48:42 -0400 Subject: [PATCH 5/8] fix cron --- .github/workflows/check-api-stability.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/check-api-stability.yaml b/.github/workflows/check-api-stability.yaml index 799df8ef..3b680fa3 100644 --- a/.github/workflows/check-api-stability.yaml +++ b/.github/workflows/check-api-stability.yaml @@ -7,7 +7,7 @@ on: pull_request: branches: [main, master] schedule: - cron: "0 12 * * 0" + - cron: "0 12 * * 0" name: Run tests without {vcr} From 9c3767b305952bc3c22e3f756f133cec65a42a10 Mon Sep 17 00:00:00 2001 From: "Eric R. Scott" Date: Fri, 4 Aug 2023 13:22:47 -0400 Subject: [PATCH 6/8] just run full check() --- .github/workflows/check-api-stability.yaml | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/.github/workflows/check-api-stability.yaml b/.github/workflows/check-api-stability.yaml index 3b680fa3..72572938 100644 --- a/.github/workflows/check-api-stability.yaml +++ b/.github/workflows/check-api-stability.yaml @@ -25,11 +25,12 @@ jobs: - uses: r-lib/actions/setup-r@v2 with: use-public-rspm: true - +#TODO: don't need to run full check() here. Probably only test() is fine - uses: r-lib/actions/setup-r-dependencies@v2 with: - extra-packages: any::testthat + extra-packages: any::rcmdcheck + needs: check - - name: run tests - run: | - testthat::test_local() \ No newline at end of file + - uses: r-lib/actions/check-r-package@v2 + with: + upload-snapshots: true \ No newline at end of file From ae7c82cac2f766452b5c35cc4330f09281f93113 Mon Sep 17 00:00:00 2001 From: "Eric R. Scott" Date: Fri, 4 Aug 2023 13:35:49 -0400 Subject: [PATCH 7/8] remove duplicate tests --- tests/testthat/test-etox.R | 57 ++++++++++++-------------------------- 1 file changed, 18 insertions(+), 39 deletions(-) diff --git a/tests/testthat/test-etox.R b/tests/testthat/test-etox.R index b1636dd9..22719db3 100644 --- a/tests/testthat/test-etox.R +++ b/tests/testthat/test-etox.R @@ -21,17 +21,25 @@ test_that("examples in the article are unchanged", { })) expect_s3_class(ids, "data.frame") - expect_equal(names(ids), c("query", "match", "etoxid")) - expect_equal(ids$etoxid, - c("8668", "8494", NA, "8397", "7240", "7331"), + expect_equal(ids$etoxid, c("8668","8494",NA,"8397","7240","7331"), ignore_attr = TRUE) - expect_equal( - ids$match, - c("2,4-Xylenol", "4-Chlor-2-methylphenol", NA, - "Atrazin", "Benzol", "Desethylatrazin")) - expect_equal(ids$query, - c("2,4-Dimethylphenol", "4-Chlor-2-methylphenol", - "4-para-nonylphenol", "Atrazin", "Benzol", "Desethylatrazin")) + expect_equal(ids$match, c( + "2,4-Xylenol", + "4-Chlor-2-methylphenol", + NA, + "Atrazin", + "Benzol", + "Desethylatrazin" + ), ignore_attr = TRUE) + expect_equal(ids$query, c( + "2,4-Dimethylphenol", + "4-Chlor-2-methylphenol", + "4-para-nonylphenol", + "Atrazin", + "Benzol", + "Desethylatrazin" + ), ignore_attr = TRUE) + expect_equal(names(ids), c("query", "match", "etoxid")) expect_type(etox_cas, "character") expect_equal(names(etox_cas), @@ -71,35 +79,6 @@ test_that("get_etoxid returns correct results", { ignore_attr = TRUE) }) -test_that("examples from webchem article run", { - skip_on_cran() - skip_if_not(up, "ETOX service is down") - - # tests for the article - utils::data("jagst") - ids <- get_etoxid(utils::head(unique(jagst$substance),6), match = "best") - - expect_s3_class(ids, "data.frame") - expect_equal(ids$etoxid, c("8668","8494",NA,"8397","7240","7331"), - ignore_attr = TRUE) - expect_equal(ids$match, c( - "2,4-Xylenol", - "4-Chlor-2-methylphenol", - NA, - "Atrazin", - "Benzol", - "Desethylatrazin" - ), ignore_attr = TRUE) - expect_equal(ids$query, c( - "2,4-Dimethylphenol", - "4-Chlor-2-methylphenol", - "4-para-nonylphenol", - "Atrazin", - "Benzol", - "Desethylatrazin" - ), ignore_attr = TRUE) - -}) test_that("etox_basic returns correct results", { skip_on_cran() From 8517bba0aaac3bfa59fbf8fe735d03642802a3a1 Mon Sep 17 00:00:00 2001 From: "Eric R. Scott" Date: Fri, 4 Aug 2023 13:46:32 -0400 Subject: [PATCH 8/8] add vcr --- tests/fixtures/fn_percept.yml | 561 ++++++++++++++++++++++++++++++++ tests/fixtures/opsin_query.yml | 371 +++++++++++++++++++++ tests/testthat/test-flavornet.R | 13 +- tests/testthat/test-opsin.R | 39 +-- 4 files changed, 959 insertions(+), 25 deletions(-) create mode 100644 tests/fixtures/fn_percept.yml create mode 100644 tests/fixtures/opsin_query.yml diff --git a/tests/fixtures/fn_percept.yml b/tests/fixtures/fn_percept.yml new file mode 100644 index 00000000..5ad953ca --- /dev/null +++ b/tests/fixtures/fn_percept.yml @@ -0,0 +1,561 @@ +http_interactions: +- request: + method: get + uri: http://www.flavornet.org/info/121-33-5.html + body: + encoding: '' + string: '' + headers: + Accept: application/json, text/xml, application/xml, */* + Content-Type: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + date: Fri, 04 Aug 2023 17:36:27 GMT + server: Apache + last-modified: Tue, 19 Nov 2019 10:51:28 GMT + accept-ranges: bytes + content-length: '3722' + content-type: text/html + body: + encoding: '' + file: no + string: "\n \n\n\n\tvanillin + \ 121-33-5 \n\n \n\n

vanillin
\n4-hydroxy-3-methoxybenzaldehyde

\n\"121-33-5\" \n\n

CAS 121-33-5 - MW + 152.0

\n\n
\n \n
+ \n\n\n\n
OV101DB5OV1701C20M
Kovats RI1345141016352569
Ethyl ester RI965101111701901

 
\n

Percepts: + vanilla

\n\n

Notes: Ferreira2001-DBWax= + 2585Aznar(2001)DBWax= 2581Ong1999-HPWax= 2591

\n

References:

\n

OV101 Ong, + P. and T. E. Acree (1999). J. of Agric. and Food Chem. 47(2): 665-670. [HP-1].

\n

DB5 Valim, + M. F., R. L. Rouseff, et al. (2003). J. Agric. Food Chem. 51(4): 1010-1015.Blank, + Fischer & Grosch 1989, Z Lebensm Unters Forsch, 189, 426-433. [SE-54].Rychlik, + Schieberle & Grosch Compilation of Odor Thresholds, Odor Qualities and + Retention Indices of Key Food Odorants, Lichtenbergstraße, Germany, + 1998. [SE-54].

\n

OV1701 Blank, Fischer & Grosch 1989, + Z Lebensm Unters Forsch, 189, 426-433. Rychlik, Schieberle & Grosch Compilation + of Odor Thresholds, Odor Qualities and Retention Indices of Key Food Odorants, + Lichtenbergstraße, Germany, 1998.

\n

C20M Rychlik, + Schieberle & Grosch Compilation of Odor Thresholds, Odor Qualities and + Retention Indices of Key Food Odorants, Lichtenbergstraße, Germany, + 1998. [FFAP]

\n

Source: Flavornet by Terry Acree + & Heinrich Arn
http://www.flavornet.org
© Datu Inc., 2004 \n

\n\n\n" + recorded_at: 2023-08-04 17:36:29 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: get + uri: http://www.flavornet.org/info/123-32-0.html + body: + encoding: '' + string: '' + headers: + Accept: application/json, text/xml, application/xml, */* + Content-Type: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + date: Fri, 04 Aug 2023 17:36:28 GMT + server: Apache + last-modified: Tue, 19 Nov 2019 10:51:28 GMT + accept-ranges: bytes + content-length: '3006' + content-type: text/html + body: + encoding: '' + file: no + string: "\n \n\n\n\tdimethyl + pyrazine 123-32-0 \n\n \n\n

dimethyl pyrazine
\n2,5-dimethyl pyrazine, + 2,5-dimethyl -1,4-diazine

\n\"123-32-0\" + \n\n

CAS + 123-32-0 - MW 108.14

\n\n
\n \n
+ \n\n\n\n
OV101DB5OV1701C20M
Kovats RI888[905][996][1253]
Ethyl ester RI504[501][532][624]

[interpolated]
\n

Percepts: + cocoa, roasted nut, roast beef, medicine

\n\n\n

References:

\n

OV101 Yong, + Acree, Lavin & Butts 1989; Thermal generation of aroma, American Chemistry + Society, 26, 276-283

\n

DB5 

\n

OV1701 

\n

C20M 

\n

Source: Flavornet by Terry Acree & Heinrich Arn
http://www.flavornet.org
© + Datu Inc., 2004 \n

\n\n\n" + recorded_at: 2023-08-04 17:36:29 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: get + uri: http://www.flavornet.org/info/121-33-5.html + body: + encoding: '' + string: '' + headers: + Accept: application/json, text/xml, application/xml, */* + Content-Type: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + date: Fri, 04 Aug 2023 17:36:28 GMT + server: Apache + last-modified: Tue, 19 Nov 2019 10:51:28 GMT + accept-ranges: bytes + content-length: '3722' + content-type: text/html + body: + encoding: '' + file: no + string: "\n \n\n\n\tvanillin + \ 121-33-5 \n\n \n\n

vanillin
\n4-hydroxy-3-methoxybenzaldehyde

\n\"121-33-5\" \n\n

CAS 121-33-5 - MW + 152.0

\n\n
\n \n
+ \n\n\n\n
OV101DB5OV1701C20M
Kovats RI1345141016352569
Ethyl ester RI965101111701901

 
\n

Percepts: + vanilla

\n\n

Notes: Ferreira2001-DBWax= + 2585Aznar(2001)DBWax= 2581Ong1999-HPWax= 2591

\n

References:

\n

OV101 Ong, + P. and T. E. Acree (1999). J. of Agric. and Food Chem. 47(2): 665-670. [HP-1].

\n

DB5 Valim, + M. F., R. L. Rouseff, et al. (2003). J. Agric. Food Chem. 51(4): 1010-1015.Blank, + Fischer & Grosch 1989, Z Lebensm Unters Forsch, 189, 426-433. [SE-54].Rychlik, + Schieberle & Grosch Compilation of Odor Thresholds, Odor Qualities and + Retention Indices of Key Food Odorants, Lichtenbergstraße, Germany, + 1998. [SE-54].

\n

OV1701 Blank, Fischer & Grosch 1989, + Z Lebensm Unters Forsch, 189, 426-433. Rychlik, Schieberle & Grosch Compilation + of Odor Thresholds, Odor Qualities and Retention Indices of Key Food Odorants, + Lichtenbergstraße, Germany, 1998.

\n

C20M Rychlik, + Schieberle & Grosch Compilation of Odor Thresholds, Odor Qualities and + Retention Indices of Key Food Odorants, Lichtenbergstraße, Germany, + 1998. [FFAP]

\n

Source: Flavornet by Terry Acree + & Heinrich Arn
http://www.flavornet.org
© Datu Inc., 2004 \n

\n\n\n" + recorded_at: 2023-08-04 17:36:29 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: get + uri: http://www.flavornet.org/info/75-07-0.html + body: + encoding: '' + string: '' + headers: + Accept: application/json, text/xml, application/xml, */* + Content-Type: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + date: Fri, 04 Aug 2023 17:36:28 GMT + server: Apache + last-modified: Tue, 19 Nov 2019 10:51:50 GMT + accept-ranges: bytes + content-length: '3065' + content-type: text/html + body: + encoding: '' + file: no + string: "\n \n\n\n\tethanal + \ 75-07-0 \n\n \n\n

ethanal
\nacetaldehyde

\n\"75-07-0\" \n\n

CAS 75-07-0 - MW 44.0

\n\n
\n \n
+ \n\n\n\n
OV101DB5OV1701C20M
Kovats RI418427[518]714
Ethyl ester RI2923 95

[interpolated]
\n

Percepts: + pungent, ether

\n\n\n

References:

\n

OV101 Chung, + Eiserich & Shibamoto 1993; J. Agric. Food Chem., 41, 1693-1697. [HP101].

\n

DB5 Jirovetz, + L., G. Buchbauer, et al. (2002). Journal of Chromatography A 976(1-2): 265-275. + [RSL200].

\n

OV1701 

\n

C20M Chung, Eiserich + & Shibamoto 1993; J. Agric. Food Chem., 41, 1693-1697. [HP20M].

\n

Source: Flavornet by Terry Acree & Heinrich Arn
http://www.flavornet.org
© + Datu Inc., 2004 \n

\n\n\n" + recorded_at: 2023-08-04 17:36:30 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: get + uri: http://www.flavornet.org/info/123-32-0.html + body: + encoding: '' + string: '' + headers: + Accept: application/json, text/xml, application/xml, */* + Content-Type: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + date: Fri, 04 Aug 2023 17:36:28 GMT + server: Apache + last-modified: Tue, 19 Nov 2019 10:51:28 GMT + accept-ranges: bytes + content-length: '3006' + content-type: text/html + body: + encoding: '' + file: no + string: "\n \n\n\n\tdimethyl + pyrazine 123-32-0 \n\n \n\n

dimethyl pyrazine
\n2,5-dimethyl pyrazine, + 2,5-dimethyl -1,4-diazine

\n\"123-32-0\" + \n\n

CAS + 123-32-0 - MW 108.14

\n\n
\n \n
+ \n\n\n\n
OV101DB5OV1701C20M
Kovats RI888[905][996][1253]
Ethyl ester RI504[501][532][624]

[interpolated]
\n

Percepts: + cocoa, roasted nut, roast beef, medicine

\n\n\n

References:

\n

OV101 Yong, + Acree, Lavin & Butts 1989; Thermal generation of aroma, American Chemistry + Society, 26, 276-283

\n

DB5 

\n

OV1701 

\n

C20M 

\n

Source: Flavornet by Terry Acree & Heinrich Arn
http://www.flavornet.org
© + Datu Inc., 2004 \n

\n\n\n" + recorded_at: 2023-08-04 17:36:30 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: get + uri: http://www.flavornet.org/info/121-33-5.html + body: + encoding: '' + string: '' + headers: + Accept: application/json, text/xml, application/xml, */* + Content-Type: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + date: Fri, 04 Aug 2023 17:36:29 GMT + server: Apache + last-modified: Tue, 19 Nov 2019 10:51:28 GMT + accept-ranges: bytes + content-length: '3722' + content-type: text/html + body: + encoding: '' + file: no + string: "\n \n\n\n\tvanillin + \ 121-33-5 \n\n \n\n

vanillin
\n4-hydroxy-3-methoxybenzaldehyde

\n\"121-33-5\" \n\n

CAS 121-33-5 - MW + 152.0

\n\n
\n \n
+ \n\n\n\n
OV101DB5OV1701C20M
Kovats RI1345141016352569
Ethyl ester RI965101111701901

 
\n

Percepts: + vanilla

\n\n

Notes: Ferreira2001-DBWax= + 2585Aznar(2001)DBWax= 2581Ong1999-HPWax= 2591

\n

References:

\n

OV101 Ong, + P. and T. E. Acree (1999). J. of Agric. and Food Chem. 47(2): 665-670. [HP-1].

\n

DB5 Valim, + M. F., R. L. Rouseff, et al. (2003). J. Agric. Food Chem. 51(4): 1010-1015.Blank, + Fischer & Grosch 1989, Z Lebensm Unters Forsch, 189, 426-433. [SE-54].Rychlik, + Schieberle & Grosch Compilation of Odor Thresholds, Odor Qualities and + Retention Indices of Key Food Odorants, Lichtenbergstraße, Germany, + 1998. [SE-54].

\n

OV1701 Blank, Fischer & Grosch 1989, + Z Lebensm Unters Forsch, 189, 426-433. Rychlik, Schieberle & Grosch Compilation + of Odor Thresholds, Odor Qualities and Retention Indices of Key Food Odorants, + Lichtenbergstraße, Germany, 1998.

\n

C20M Rychlik, + Schieberle & Grosch Compilation of Odor Thresholds, Odor Qualities and + Retention Indices of Key Food Odorants, Lichtenbergstraße, Germany, + 1998. [FFAP]

\n

Source: Flavornet by Terry Acree + & Heinrich Arn
http://www.flavornet.org
© Datu Inc., 2004 \n

\n\n\n" + recorded_at: 2023-08-04 17:36:30 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: get + uri: http://www.flavornet.org/info/75-07-0.html + body: + encoding: '' + string: '' + headers: + Accept: application/json, text/xml, application/xml, */* + Content-Type: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + date: Fri, 04 Aug 2023 17:36:29 GMT + server: Apache + last-modified: Tue, 19 Nov 2019 10:51:50 GMT + accept-ranges: bytes + content-length: '3065' + content-type: text/html + body: + encoding: '' + file: no + string: "\n \n\n\n\tethanal + \ 75-07-0 \n\n \n\n

ethanal
\nacetaldehyde

\n\"75-07-0\" \n\n

CAS 75-07-0 - MW 44.0

\n\n
\n \n
+ \n\n\n\n
OV101DB5OV1701C20M
Kovats RI418427[518]714
Ethyl ester RI2923 95

[interpolated]
\n

Percepts: + pungent, ether

\n\n\n

References:

\n

OV101 Chung, + Eiserich & Shibamoto 1993; J. Agric. Food Chem., 41, 1693-1697. [HP101].

\n

DB5 Jirovetz, + L., G. Buchbauer, et al. (2002). Journal of Chromatography A 976(1-2): 265-275. + [RSL200].

\n

OV1701 

\n

C20M Chung, Eiserich + & Shibamoto 1993; J. Agric. Food Chem., 41, 1693-1697. [HP20M].

\n

Source: Flavornet by Terry Acree & Heinrich Arn
http://www.flavornet.org
© + Datu Inc., 2004 \n

\n\n\n" + recorded_at: 2023-08-04 17:36:30 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: get + uri: http://www.flavornet.org/info/123-32-0.html + body: + encoding: '' + string: '' + headers: + Accept: application/json, text/xml, application/xml, */* + Content-Type: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + date: Fri, 04 Aug 2023 17:36:29 GMT + server: Apache + last-modified: Tue, 19 Nov 2019 10:51:28 GMT + accept-ranges: bytes + content-length: '3006' + content-type: text/html + body: + encoding: '' + file: no + string: "\n \n\n\n\tdimethyl + pyrazine 123-32-0 \n\n \n\n

dimethyl pyrazine
\n2,5-dimethyl pyrazine, + 2,5-dimethyl -1,4-diazine

\n\"123-32-0\" + \n\n

CAS + 123-32-0 - MW 108.14

\n\n
\n \n
+ \n\n\n\n
OV101DB5OV1701C20M
Kovats RI888[905][996][1253]
Ethyl ester RI504[501][532][624]

[interpolated]
\n

Percepts: + cocoa, roasted nut, roast beef, medicine

\n\n\n

References:

\n

OV101 Yong, + Acree, Lavin & Butts 1989; Thermal generation of aroma, American Chemistry + Society, 26, 276-283

\n

DB5 

\n

OV1701 

\n

C20M 

\n

Source: Flavornet by Terry Acree & Heinrich Arn
http://www.flavornet.org
© + Datu Inc., 2004 \n

\n\n\n" + recorded_at: 2023-08-04 17:36:30 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 +- request: + method: get + uri: http://www.flavornet.org/info/50-00-0.html + body: + encoding: '' + string: '' + headers: + Accept: application/json, text/xml, application/xml, */* + Content-Type: '' + response: + status: + status_code: 404 + category: Client error + reason: Not Found + message: 'Client error: (404) Not Found' + headers: + date: Fri, 04 Aug 2023 17:36:30 GMT + server: Apache + content-length: '315' + content-type: text/html; charset=iso-8859-1 + body: + encoding: '' + file: no + string: | + + + 404 Not Found + +

Not Found

+

The requested URL was not found on this server.

+

Additionally, a 404 Not Found + error was encountered while trying to use an ErrorDocument to handle the request.

+ + recorded_at: 2023-08-04 17:36:30 GMT + recorded_with: vcr/1.2.0, webmockr/0.9.0 diff --git a/tests/fixtures/opsin_query.yml b/tests/fixtures/opsin_query.yml new file mode 100644 index 00000000..41b44f71 --- /dev/null +++ b/tests/fixtures/opsin_query.yml @@ -0,0 +1,371 @@ +http_interactions: +- request: + method: get + uri: https://opsin.ch.cam.ac.uk/opsin/cyclopropane.json + body: + encoding: '' + string: '' + headers: + Accept: application/json, text/xml, application/xml, */* + Content-Type: '' + response: + status: + status_code: 200 + category: Success + reason: OK + message: 'Success: (200) OK' + headers: + date: Fri, 04 Aug 2023 17:40:37 GMT + server: Restlet-Framework/2.4.3 + content-type: application/json;charset=utf-8 + accept-ranges: bytes + vary: Accept-Charset,Accept-Encoding,Accept-Language,Accept + content-length: '1773' + x-frame-options: sameorigin + body: + encoding: '' + file: no + string: '{"status":"SUCCESS","message":"","cml":"\n\n \n cyclopropane<\/name>\n \n \n