From 50ca5623b67981f3b314dc8b9e542738cdaed28f Mon Sep 17 00:00:00 2001 From: Filipe Chichorro Date: Sat, 8 Jul 2023 23:35:58 +0300 Subject: [PATCH 1/4] adjustments to two tests The previous CIDs being matched in the test do not exist in the PubChem database. Consequently, when testing on the PubChem website directly instead of using the BrokenRecord files, the tests were failing. With this change tests do not fail anymore, as I replaced the erroneous CID with one that exists in PubChem. --- test/runtests.jl | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/test/runtests.jl b/test/runtests.jl index 1c945b9..ce5df45 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -46,11 +46,11 @@ BrokenRecord.configure!(; path="http_record") @test 27125 ∈ df.CID # check that estetrol has estriol as a substructure sleep(2.0 * get_recordings) df13 = CSV.File(playback(() -> query_substructure(;smarts="[r13]Br", output="CSV"), "smarts.bson")) |> DataFrame # brominated 13-atom ring structures - @test 153064026 ∈ df13.CID + @test 118303825 ∈ df13.CID # The recommended approach for substructure searches is `query_substructure_pug` sleep(5.0 * get_recordings) cids13 = playback(() -> query_substructure_pug(;smarts="[r13]Br", poll_interval=10*get_recordings), "smarts_pug.bson") # brominated 13-atom ring structures, via PUG interface - @test 153064026 ∈ cids13 + @test 118303825 ∈ cids13 # properties sleep(5.0 * get_recordings) From 05dd90778a35bdf935780d5f827c594b54308a53 Mon Sep 17 00:00:00 2001 From: Filipe Chichorro Date: Sat, 8 Jul 2023 00:34:19 +0300 Subject: [PATCH 2/4] updated compat version for HTTP --- Project.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Project.toml b/Project.toml index 279dd4d..d148d27 100644 --- a/Project.toml +++ b/Project.toml @@ -8,7 +8,7 @@ HTTP = "cd3eb016-35fb-5094-929b-558a96fad6f3" LightXML = "9c8b4983-aa76-5018-a973-4c85ecc9e179" [compat] -HTTP = "0.8, 0.9" +HTTP = "0.8, 0.9, 1.9.8" LightXML = "0.8, 0.9" julia = "1" From e7c189f0c65f35b07caba8529f53e446f9240647 Mon Sep 17 00:00:00 2001 From: Filipe Chichorro Date: Sat, 8 Jul 2023 23:44:58 +0300 Subject: [PATCH 3/4] updated test/http_record files --- test/http_record/CAS_as_json.bson | Bin 49305 -> 57297 bytes test/http_record/CAS_as_txt.bson | Bin 48713 -> 56749 bytes test/http_record/aspirin_cid_from_name.bson | Bin 47719 -> 55471 bytes test/http_record/aspirin_cid_from_smiles.bson | Bin 47757 -> 55621 bytes test/http_record/aspirin_smiles_from_cid.bson | Bin 48743 -> 56843 bytes test/http_record/asprin_sdf_3d.bson | Bin 53127 -> 61276 bytes test/http_record/cGMP_cid.bson | Bin 47778 -> 55638 bytes test/http_record/estriol_cid.bson | Bin 47685 -> 54514 bytes test/http_record/estriol_substructure.bson | Bin 107310 -> 113720 bytes .../estriol_substructure_formulas.bson | Bin 48721 -> 56783 bytes test/http_record/smarts.bson | Bin 50365 -> 58110 bytes test/http_record/smarts_pug.bson | Bin 119905 -> 147660 bytes test/http_record/sodium_acetate_parent.bson | Bin 48685 -> 56881 bytes 13 files changed, 0 insertions(+), 0 deletions(-) diff --git a/test/http_record/CAS_as_json.bson b/test/http_record/CAS_as_json.bson index eb55386a8274573fe89b88bfd7225d755f46bcf2..d8d02a6eb276acf338caa908926083e635d6d972 100644 GIT binary patch literal 57297 zcmeHQO^h5z6|UV`JNA%q@B&JrK%<#kd)b+_EF5dq+f$zH z>`eEhyT|J_GD70O3318+gb+bKAaOxLLWlz#;mFScArT=Emk{JY#NP#p_o}<6c4o(3 zM={2|^ZGE|Q&rvlUe$YFfBmYu>X*M~Y|7()*L8gEvrjR`QW`r7yUD<8u>)|hW?CB_ zzs9EVX95z!Ep^THI%dG0pNz^r2I+p_^{jxUf~_uRuRwyh%0W12nt>@&r@E$Rc6_!E zFEizs9nK6asEL&GrtPpvT^!GwK4+5#I|SL6xaZrhbD`H+;~t)f*JIxUaX?%j&qr~0 zh_D#v>?Xp;v0x}d&Gq26y13ZNq7&p%ynW(+Q*abkK}vtfcf~uil<|MLYo3Yf!5ZEV zQUtwjn@24mT9Ks+yOn?zTa66KXII`7%~prq=w`bDceyXi(Xn9IZ08z{C2Tfq>GRz8 z%@)`*SP%YRjtm?QL&N#a?}P*`u%FQqT*V8c!n+wx9t#difKF2nJlkmr0Un3HC|qR1 z@Gq3%EjR+>bzwJJhI4VwZZbTJ1qY26+X;=g4ExY_h38H%Fx-cHN6=Dd-B_0$F8Y48 z1SR!SUrPWZ#(oY}Y_P*W5cT^G)ZXa&eLZgdk@Z^-vE_Cw_{c(^gIs9C#d{XohIDs< znb2C`A`u{F@p@r{jsnCqWY>FZ{j;EclOSfK+{dJHG1OuWEt$3i_6qnA)a#P~xTD)H z3HpX^zMK+mslg6WAg5<_#n3e6;%77I1vB7PrEUhN6s@eh)N4bIk%ymZ!KgyYi{~4e zbe((GxmQ)@x~8?x;Xgo&6{ro*bl|b=1!|pJJ?x{;|+qU3z*Rxx;qi(KqN3}fH_th{Zldic= zz#Vz3{wcj~%QKr?g)5^JT=n>CJ?;lSoP*-3c&6vJt8iQUI;fjTpS{twfpLJ|JqPrz zNWHZJ>aFXc-WO`~i|W$3#f7R;(Q3u{`HE4PtJLNUO$XJsZ+f<~s%O&Tgt{nSoG;}y zt%T((3weDNOG8d3eOYa+du|Z40iC66%c0Op&FwjX;saCZfqXA|oIA?%`tcK|l((%Wux4k^yI8S(gDMOe)Fsn{#-6h*-VM~Vj^#F? 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z3`Y!Ce1>~oi+|?3)Ky|QVmM+rVmM;BJTP2UyK$UqDhb4J#BjuL#b>xRE&k7C+J|lF zRbn_|IAS&b->;%Ko3f;fUWf;fV>dLAI|C)$s{Fnyy!5JwP45LbMN`;`{Ip5+@Mj#g_Rh$Dz2 zh$D#01;qVM`|(c_#2I#@-CS$aid(ee*6euRV!lp&Pm4eOzDc=&l1Yr8PD3XO^T{}>Z@zLZFQW~~-DwA5f~fULdRDwmqfUuJAUIzzRf zOC&|?N>-8&Le9Ppk<}TTCVb#XM;%=Z9f1(EgsCt3&V(}yBU z40*&B>I`S8yv5&$c_i^NOpW~od{TPZ-py_gFSFrfO+cht7!PZ1FbRX$AJkk={flb7 zyS*>Nk7ysW(t(_CA97n~m%!1@FU0GR;s+{39U~@%*mXP~bAv^^>O>q1@Eq*l;Ue+^ z|3*CNa{<4TV!Q*03||REc>UaZ+{wc;K)`Kn)hM@jeA&S4Evaf#ji<02 z-l;r|yVjrZU7_Sq!wsgY2W$8o{FZSz=4lHkQ)FPvr^J93Yp@m!5QXOY4X9&&bG-$1 zd$PrJlh%G4vT$;wv+?CKm`5J6nL3fnSfeNF58HUp@wDuo0m(x@6r7wD@OXaTG3LG-4EW$!U3@037TkcDzei$bXT#_Gk7BMRV*VpE=X|G}A2EL(%aFoQ z0JJkJ;zhJr6~Js?Er5s>fLO}B=u)dL*6xSVi_# Date: Sun, 9 Jul 2023 01:56:38 +0300 Subject: [PATCH 4/4] feature: get_synonyms Ref: https://pubchem.ncbi.nlm.nih.gov/docs/pug-rest\#section\=Synonyms --- src/PubChemCrawler.jl | 2 +- src/query.jl | 28 ++++++++++++++++++ .../estriol_synonyms_from_cid.bson | Bin 0 -> 62650 bytes .../estriol_synonyms_from_name.bson | Bin 0 -> 62674 bytes .../estriol_synonyms_from_smiles.bson | Bin 0 -> 63022 bytes test/runtests.jl | 12 +++++++- 6 files changed, 40 insertions(+), 2 deletions(-) create mode 100644 test/http_record/estriol_synonyms_from_cid.bson create mode 100644 test/http_record/estriol_synonyms_from_name.bson create mode 100644 test/http_record/estriol_synonyms_from_smiles.bson diff --git a/src/PubChemCrawler.jl b/src/PubChemCrawler.jl index 1a9d3d5..fd19bad 100644 --- a/src/PubChemCrawler.jl +++ b/src/PubChemCrawler.jl @@ -3,7 +3,7 @@ module PubChemCrawler using HTTP using LightXML -export atomregex, parse_formula, get_cid, get_for_cids, query_substructure, query_substructure_pug +export atomregex, parse_formula, get_cid, get_for_cids, query_substructure, query_substructure_pug, get_synonyms include("utils.jl") include("query.jl") diff --git a/src/query.jl b/src/query.jl index 2e03dd9..11988e9 100644 --- a/src/query.jl +++ b/src/query.jl @@ -172,3 +172,31 @@ function get_for_cids(cids; end get_for_cids(cid::Int; kwargs...) = get_for_cids([cid]; kwargs...) + + +""" + synonyms = get_synonyms(name="glucose") + synonyms = get_synonyms(smiles="C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O") + synonyms = get_synonyms(cid=5793) + +Return a list of substance or compound synonyms. +""" +function get_synonyms(; name=nothing, cid=nothing, smiles=nothing, + kwargs...)::Vector{String} + # inputs + input = "compound/" + if name !== nothing + (smiles === nothing && cid === nothing) || throw(ArgumentError("only one of name, cid, or smiles can be specified")) + input *= "name/$(HTTP.escapeuri(name))/" + elseif cid !== nothing + (smiles === nothing) || throw(ArgumentError("only one of name, cid, or smiles can be specified")) + input *= "cid/$cid/" + elseif smiles !== nothing + input *= "smiles/$smiles/" + else + throw(ArgumentError("one of name, cid, or smiles must be specified")) + end + url = prolog * input * "synonyms/TXT" + r = HTTP.request("GET", url; kwargs...) + return split(chomp(String(r.body)), "\n") +end diff --git a/test/http_record/estriol_synonyms_from_cid.bson b/test/http_record/estriol_synonyms_from_cid.bson new file mode 100644 index 0000000000000000000000000000000000000000..ca4d0f1dabf3eb90a7269ad6cb122b90e3c6f2cb GIT binary patch literal 62650 zcmeHQNsJuVc`kBD*{W#ln2D1ZiLJ6NIWuxsPc6MOwA>q~Tb!lY-IOUa<3UaLV^5jg zRjsOOlH>OFWM;>`7 z-Jt(n!2!OlJ#@X16-XOb!?K^jaX;`Ty+B$EPR2y~eH>t|yojB?6i%dbv>K=(HerTcg`;QMXY~?-Jj) z28d@w5B=T_101_NaQ^yVnFIsG&vFS4Xv0+D^8&}D1!pCoNz(~D+ZiwcUcy%@To}Um z#$|X9dk9_^AIoKEL}$*E;VZP@Z17S)(cmrMlgBR0+$$0S_Y>|BTI$j`(q$n<|F>E~ zNj(>92{4kRzk`Vl>ELI~zW)U4Ew}HFBJVG?Z--;cJCWc^3*E(8_^^3qp(&(01!j1( zppg&|)3iPA&}D!q<8)_o6xV`%S3%5Bxi2TmMNmsE)Us?3A3Qgrha zT$SB5=F4y5gQCEep4JsZ)0F)?>vGKsNJ;5fK}yjI${Uj*&KRa*7$q}P%9_gdZg*Yo z5brVZN=kWb^^OU?16q24+Vw04!?qWw9nzb4c5qTsM%GgmxOdCcvt~}yw3~|U^oEl@ zLA2D|5yn>krZV=((6##Oa+^FPo<}^j%zM=lZ_NkF3j8*9nM| zbQM>bj0c|8Cn{Q|QV`W6Z%>FH_^3n0RcTGn9hT6o{TS-5%k`&Y8;k>bPaNo7O!U@r 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z2D;Gr^T|8{{VCAlUpO>>6bZb->9Rp}&=?IW_jCg-A~6*3)PZ!h1T&m9eF58rTC{lIxQuW_>s{ZUbh+0ajF|5#M z#Z_G=K%S~Q#2Ey~b74!vnr}$g53slD9;pV^L6hiHemK=t>$q*Zk2R~gxSe_6<8!tIF!;7To>Mnj0>CsZEB#oc>FTBF zRlZ*JoXtq9xbM>@bKyEOBYhF@wCcE2bLM%eb&KfMX^6?i9B zfZL65jV0Qy;Ag|Q!77-q^5nIj|KVF<>xZ;aEGR{Fq|aKzq5IyUNBXvhy1sPfibt&e Wd>e0U{n>Zlip$a)8c{NA get_for_cids(cids[1]; xrefs="RN,", output="TXT"), "CAS_as_txt.bson"))) == "40732-48-7\n7665-99-8" + + #synonyms + @test "Trimesta" ∈ playback(() -> get_synonyms(name="estriol"), "estriol_synonyms_from_name.bson") + sleep(5.0 * get_recordings) + @test "Trimesta" ∈ playback(() -> get_synonyms(cid=cid_estriol), "estriol_synonyms_from_cid.bson") + sleep(5.0 * get_recordings) + @test "Trimesta" ∈ playback(() -> get_synonyms(smiles="C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O"), "estriol_synonyms_from_smiles.bson") end