Repository 'rpextractsink'
hg clone https://toolshed.g2.bx.psu.edu/repos/tduigou/rpextractsink

Changeset 2:8d16a0f08d0a (2022-01-11)
Previous changeset 1:ceab7bc46740 (2022-01-03) Next changeset 3:47bb93e7832b (2022-02-09)
Commit message:
"planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
modified:
rpextractsink.xml
test-data/sink.csv
added:
test-data/iCN718.xml.gz
removed:
test-data/E.coli.sbml
b
diff -r ceab7bc46740 -r 8d16a0f08d0a rpextractsink.xml
--- a/rpextractsink.xml Mon Jan 03 15:34:21 2022 +0000
+++ b/rpextractsink.xml Tue Jan 11 10:26:50 2022 +0000
[
b'@@ -1,4 +1,4 @@\n-<tool id="rpExtractSink" name="Sink from SBML" version="5.11.1">\n+<tool id="rpextractsink" name="Sink from SBML" version="5.11.1" profile="19.09">\n     <description>Generate the RetroPath2.0 sink file from an SBML input</description>\n     <requirements>\n         <requirement type="package" version="5.11.1">rptools</requirement>\n@@ -7,14 +7,8 @@\n \t\t<regex match="Could not retreive any species in the compartment" level="fatal" />\n \t</stdio>\n     <command detect_errors="exit_code"><![CDATA[\n-        #if str($input_strain_type.strain_type) == "BiGG":\n-            curl http://bigg.ucsd.edu/static/models/$(input_strain_type.input).xml.gz --output $(input_strain_type.input).xml.gz;\n-            python -m rptools.rpextractsink\n-                $(input_strain_type.input).xml.gz\n-        #else\n-            python -m rptools.rpextractsink\n-                $(input_strain_type.input)\n-        #end if\n+        python -m rptools.rpextractsink\n+            \'$input\'\n             \'$sink\'\n             --compartment_id \'$adv.compartment_id\'\n         #if str($adv.remove_dead_end) == "true":\n@@ -22,83 +16,19 @@\n         #end if\n     ]]></command>\n     <inputs>\n-        <conditional name="input_strain_type">\n-            <param name="strain_type" type="select" label="Input type">\n-                <option value="BiGG" selected="true">BiGG database</option>\n-                <option value="user">Custom file</option>\n-            </param>\n-            <when value="user">\n-                <param name="input" type="data" format="sbml" optional="false" label="Strain" />\n-            </when>\n-            <when value="BiGG">\n-                <param name="input" type="select" label="Strain">\n-                    <option value="iCN718">(iCN718) Acinetobacter baumannii AYE</option>\n-                    <option value="iYO844">(iYO844) Bacillus subtilis subsp. subtilis str. 168</option>\n-                    <option value="iRC1080">(iRC1080) Chlamydomonas reinhardtii</option>\n-                    <option value="iCN900">(iCN900) Clostridioides difficile 630</option>\n-                    <option value="iHN637">(iHN637) Clostridium ljungdahlii DSM 13528</option>\n-                    <option value="iCHOv1_DG44">(iCHOv1_DG44) Cricetulus griseus</option>\n-                    <option value="iCHOv1">(iCHOv1) Cricetulus griseus</option>\n-                    <option value="iAF1260b">(iAF1260b) Escherichia coli str. K-12 substr. MG1655</option>\n-                    <option value="iAF1260">(iAF1260) Escherichia coli str. K-12 substr. MG1655</option>\n-                    <option value="iML1515" selected="true">(iML1515) Escherichia coli str. K-12 substr. MG1655</option>\n-                    <option value="iJO1366">(iJO1366) Escherichia coli str. K-12 substr. MG1655</option>\n-                    <option value="iJR904">(iJR904) Escherichia coli str. K-12 substr. MG1655</option>\n-                    <option value="e_coli_core">(e_coli_core) Escherichia coli str. K-12 substr. MG1655</option>\n-                    <option value="iAF987">(iAF987) Geobacter metallireducens GS-15</option>\n-                    <option value="iIT341">(iIT341) Helicobacter pylori 26695</option>\n-                    <option value="iAT_PLT_636">(iAT_PLT_636) Homo sapiens</option>\n-                    <option value="Recon3D">(Recon3D) Homo sapiens</option>\n-                    <option value="iAB_RBC_283">(iAB_RBC_283) Homo sapiens</option>\n-                    <option value="RECON1">(RECON1) Homo sapiens</option>\n-                    <option value="iYL1228">(iYL1228) Klebsiella pneumoniae subsp. pneumoniae MGH 78578</option>\n-                    <option value="iNF517">(iNF517) Lactococcus lactis subsp. cremoris MG1363</option>\n-                    <option value="iAF692">(iAF692) Methanosarcina barkeri str. Fusaro</option>\n-                    <option value="iMM1415">(iMM1415) Mus musculus</option>\n-                    <option value="iNJ661">(iNJ661) Mycobacterium tuberculosis H37Rv</option>'..b'              <option value="iIS312_Epimastigote">(iIS312_Epimastigote) Trypanosoma cruzi Dm28c</option>\n-                    <option value="iIS312_Amastigote">(iIS312_Amastigote) Trypanosoma cruzi Dm28c</option>\n-                </param>\n-            </when>\n-        </conditional>\n-        <!-- <param name="input" type="data" format="sbml" optional="false" label="SBML model" /> -->\n+        <param name="input" type="data" format="xml" optional="false" label="Strain" />\n         <section name="adv" title="Advanced Options" expanded="false">\n             <param name="compartment_id" type="text" value="c" label="SBML compartment ID" />\n             <param name="remove_dead_end" type="boolean" checked="true" label="Remove dead-end metabolites using FVA evaluation?" />\n         </section>\n     </inputs>\n     <outputs>\n-        <data name="sink" format="csv" label="${tool.name} - ${input_strain_type.input}" />\n+        <data name="sink" format="csv" label="${tool.name} - ${input.name}" />\n     </outputs>\n     <tests>\n         <test>\n-        <!-- test 1: check if identical outputs are produced with default parameters  -->\n-            <conditional name="input_strain_type">\n-                <param name="strain_type" value="user"/>\n-                <param name="input" value="E.coli.sbml" />\n-            </conditional>\n-            <param name="compartment_id" value="MNXC3"/>\n+        <!-- test 1: check if identical outputs are produced with iCN718 model input  -->\n+            <param name="input" value="iCN718.xml.gz" />\n             <output name="sink" file="sink.csv" ftype="csv" compare="diff"/>\n         </test>\n     </tests>\n@@ -131,7 +61,6 @@\n \n * **output_sink**\\ : (string) Path to the output csv file\n \n-\n Project Links\n ---------------------\n \n@@ -140,13 +69,11 @@\n Version\n ----------\n \n-5.9.2\n-\n+5.11.1\n \n Authors\n -------\n \n-\n * **Melchior du Lac**\n * Joan H\xc3\xa9risson\n \n@@ -158,58 +85,13 @@\n Acknowledgments\n ---------------\n \n-\n * Thomas Duigou\n \n-\n-\n     ]]></help>\n     <citations>\n-        <citation type="bibtex">\n-@article{le2005minimum,\n-  title={Minimum information requested in the annotation of biochemical models (MIRIAM)},\n-  author={Le Nov{\\`e}re, Nicolas and Finney, Andrew and Hucka, Michael and Bhalla, Upinder S and Campagne, Fabien and Collado-Vides, Julio and Crampin, Edmund J and Halstead, Matt and Klipp, Edda and Mendes, Pedro and others},\n-  journal={Nature biotechnology},\n-  volume={23},\n-  number={12},\n-  pages={1509--1515},\n-  year={2005},\n-  publisher={Nature Publishing Group}\n-}\n-        </citation>\n-        <citation type="bibtex">\n-@article{delepine2018retropath2,\n-  title={RetroPath2. 0: a retrosynthesis workflow for metabolic engineers},\n-  author={Del{\\\'e}pine, Baudoin and Duigou, Thomas and Carbonell, Pablo and Faulon, Jean-Loup},\n-  journal={Metabolic engineering},\n-  volume={45},\n-  pages={158--170},\n-  year={2018},\n-  publisher={Elsevier}}\n-        </citation>\n-        <citation type="bibtex">\n-@article{ebrahim2013cobrapy,\n-  title={COBRApy: COnstraints-based reconstruction and analysis for python},\n-  author={Ebrahim, Ali and Lerman, Joshua A and Palsson, Bernhard O and Hyduke, Daniel R},\n-  journal={BMC systems biology},\n-  volume={7},\n-  number={1},\n-  pages={74},\n-  year={2013},\n-  publisher={Springer}\n-}\n-        </citation>\n-        <citation type="bibtex">\n-@article{bornstein2008libsbml,\n-  title={LibSBML: an API library for SBML},\n-  author={Bornstein, Benjamin J and Keating, Sarah M and Jouraku, Akiya and Hucka, Michael},\n-  journal={Bioinformatics},\n-  volume={24},\n-  number={6},\n-  pages={880--881},\n-  year={2008},\n-  publisher={Oxford University Press}\n-}\n-        </citation>\n+        <citation type="doi">10.1038/nbt1156</citation>\n+        <citation type="doi">10.1016/j.ymben.2017.12.002</citation>\n+        <citation type="doi">10.1186/1752-0509-7-74</citation>\n+        <citation type="doi">10.1093/bioinformatics/btn051</citation>\n     </citations>\n </tool>\n\\ No newline at end of file\n'
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diff -r ceab7bc46740 -r 8d16a0f08d0a test-data/E.coli.sbml
--- a/test-data/E.coli.sbml Mon Jan 03 15:34:21 2022 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000
b
b'@@ -1,132876 +0,0 @@\n-<?xml version=\'1.0\' encoding=\'UTF-8\' standalone=\'no\'?>\n-<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" fbc:required="false" level="3" version="1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" xmlns:html="http://www.w3.org/1999/xhtml">\n-  <model fbc:strict="true" id="bigg_iAF1260" metaid="_533bc6ed-544a-488c-bad6-6a5f38656d9c" name="Escherichia coli str. K-12 substr. MG1655" sboTerm="SBO:0000624">\n-    <notes>\n-      <html:p>ID: bigg_iAF1260</html:p><html:p>Description: Escherichia coli str. K-12 substr. MG1655</html:p><html:p>LB: -999999.0</html:p><html:p>UB: 999999.0</html:p><html:p>MNXref Version: 2018/09/14</html:p><html:p>Processed Date: 2018/09/20</html:p><html:p>Source ID: iAF1260</html:p><html:p>Source Reference: PMID:26476456</html:p><html:p>Source Link: http://bigg.ucsd.edu</html:p><html:p>Taxid: 83333</html:p>\n-    </notes>\n-    <annotation>\n-\t<rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/">\n-\t<rdf:Description rdf:about="#_533bc6ed-544a-488c-bad6-6a5f38656d9c">\n-\t<bqbiol:hasTaxon>\n-\t<rdf:Bag>\n-\t<rdf:li rdf:resource="http://identifiers.org/taxonomy/83333"/>\n-\t</rdf:Bag>\n-\t</bqbiol:hasTaxon>\n-\t</rdf:Description>\n-\t</rdf:RDF>\n-\t</annotation>\n-      <fbc:listOfObjectives xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" fbc:activeObjective="obj_biomass">\n-      <fbc:objective fbc:id="obj_biomass" fbc:type="maximize">\n-        <fbc:listOfFluxObjectives>\n-          <fbc:fluxObjective fbc:coefficient="1" fbc:reaction="biomass"/>\n-        </fbc:listOfFluxObjectives>\n-      </fbc:objective>\n-    </fbc:listOfObjectives>\n-    <fbc:listOfGeneProducts xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2">\n-      <fbc:geneProduct fbc:id="G_OMPC_ECOLI" fbc:label="OMPC_ECOLI" fbc:name="OMPC_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_OMPF_ECOLI" fbc:label="OMPF_ECOLI" fbc:name="OMPF_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_OMPN_ECOLI" fbc:label="OMPN_ECOLI" fbc:name="OMPN_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_PHOE_ECOLI" fbc:label="PHOE_ECOLI" fbc:name="PHOE_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_TSX_ECOLI" fbc:label="TSX_ECOLI" fbc:name="TSX_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_PDXK_ECOLI" fbc:label="PDXK_ECOLI" fbc:name="PDXK_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_THID_ECOLI" fbc:label="THID_ECOLI" fbc:name="THID_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_FABB_ECOLI" fbc:label="FABB_ECOLI" fbc:name="FABB_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_FABF_ECOLI" fbc:label="FABF_ECOLI" fbc:name="FABF_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_PA1_ECOLI" fbc:label="PA1_ECOLI" fbc:name="PA1_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_TRPGD_ECOLI" fbc:label="TRPGD_ECOLI" fbc:name="TRPGD_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_MANC_ECOLI" fbc:label="MANC_ECOLI" fbc:name="MANC_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_FABA_ECOLI" fbc:label="FABA_ECOLI" fbc:name="FABA_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_FABZ_ECOLI" fbc:label="FABZ_ECOLI" fbc:name="FABZ_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_HIS1_ECOLI" fbc:label="HIS1_ECOLI" fbc:name="HIS1_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_PGSA_ECOLI" fbc:label="PGSA_ECOLI" fbc:name="PGSA_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_ACTP_ECOLI" fbc:label="ACTP_ECOLI" fbc:name="ACTP_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_LPLT_ECOLI" fbc:label="LPLT_ECOLI" fbc:name="LPLT_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_INGK_ECOLI" fbc:label="INGK_ECOLI" fbc:name="INGK_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_MSBA_ECOLI" fbc:label="MSBA_ECOLI" fbc:name="MSBA_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_TESA_ECOLI" fbc:label="TESA_ECOLI" fbc:name="TESA_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_FSAA_ECOLI" fbc:label="FSAA_ECOLI" fbc:name="FSAA_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_FSAB_ECOLI" fbc:label="FSAB_ECOLI" fbc:name="FSAB_ECOLI"/>\n-      <fbc:geneProduct fbc:id="G_PUUA_ECOLI" fbc:label="PUUA_ECOLI" fbc:name'..b'\n-\t</bqbiol:is>\n-\t</rdf:Description>\n-\t</rdf:RDF>\n-\t</annotation>\n-              <fbc:geneProductAssociation xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2">\n-          <fbc:geneProductRef fbc:geneProduct="G_DAPD_ECOLI"/>\n-        </fbc:geneProductAssociation>\n-        <listOfReactants>\n-          <speciesReference constant="true" species="MNXM2__64__MNXC3" stoichiometry="1"/>\n-          <speciesReference constant="true" species="MNXM480__64__MNXC3" stoichiometry="1"/>\n-          <speciesReference constant="true" species="MNXM92__64__MNXC3" stoichiometry="1"/>\n-        </listOfReactants>\n-        <listOfProducts>\n-          <speciesReference constant="true" species="MNXM12__64__MNXC3" stoichiometry="1"/>\n-          <speciesReference constant="true" species="MNXM1563__64__MNXC3" stoichiometry="1"/>\n-        </listOfProducts>\n-      </reaction>\n-      <reaction fast="false" fbc:lowerFluxBound="B_0" fbc:upperFluxBound="B_999999" id="RFFF0833A" metaid="_8b229e2e-f244-4e35-aa3b-4b6df47ea582" reversible="false" sboTerm="SBO:0000375">\n-        <notes>\n-          <html:p>SOURCE: R_RNTR3c</html:p><html:p>REACTION: MNXR104077</html:p><html:p>XREFS: bigg:RNTR3c;bigg:R_RNTR3c;deprecated:MNXR32351</html:p><html:p>GENE ASSOCIATION: (bact:FENR_ECOLI and bact:FLAV_ECOLI and bact:NRDD_ECOLI and bact:NRDG_ECOLI) or (bact:FENR_ECOLI and bact:FLAW_ECOLI and bact:NRDD_ECOLI and bact:NRDG_ECOLI) or (bact:FLAV_ECOLI and bact:NRDD_ECOLI) or (bact:FLAW_ECOLI and bact:NRDD_ECOLI)</html:p><html:p>PROP BC-b: oned</html:p><html:p>PROP BC-p: asso</html:p><html:p>PROP BC-t: enzy</html:p>\n-        </notes>\n-        <annotation>\n-\t<rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/">\n-\t<rdf:Description rdf:about="#_8b229e2e-f244-4e35-aa3b-4b6df47ea582">\n-\t<bqbiol:is>\n-\t<rdf:Bag>\n-\t<rdf:li rdf:resource="http://identifiers.org/metanetx.reaction/MNXR104077"/>\n-\t<rdf:li rdf:resource="http://identifiers.org/bigg.reaction/RNTR3c"/>\n-\t<rdf:li rdf:resource="http://identifiers.org/bigg.reaction/R_RNTR3c"/>\n-\t</rdf:Bag>\n-\t</bqbiol:is>\n-\t</rdf:Description>\n-\t</rdf:RDF>\n-\t</annotation>\n-              <fbc:geneProductAssociation xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2">\n-          <fbc:or>\n-            <fbc:and>\n-              <fbc:geneProductRef fbc:geneProduct="G_FENR_ECOLI"/>\n-              <fbc:geneProductRef fbc:geneProduct="G_FLAV_ECOLI"/>\n-              <fbc:geneProductRef fbc:geneProduct="G_NRDD_ECOLI"/>\n-              <fbc:geneProductRef fbc:geneProduct="G_NRDG_ECOLI"/>\n-            </fbc:and>\n-            <fbc:and>\n-              <fbc:geneProductRef fbc:geneProduct="G_FENR_ECOLI"/>\n-              <fbc:geneProductRef fbc:geneProduct="G_FLAW_ECOLI"/>\n-              <fbc:geneProductRef fbc:geneProduct="G_NRDD_ECOLI"/>\n-              <fbc:geneProductRef fbc:geneProduct="G_NRDG_ECOLI"/>\n-            </fbc:and>\n-            <fbc:and>\n-              <fbc:geneProductRef fbc:geneProduct="G_FLAV_ECOLI"/>\n-              <fbc:geneProductRef fbc:geneProduct="G_NRDD_ECOLI"/>\n-            </fbc:and>\n-            <fbc:and>\n-              <fbc:geneProductRef fbc:geneProduct="G_FLAW_ECOLI"/>\n-              <fbc:geneProductRef fbc:geneProduct="G_NRDD_ECOLI"/>\n-            </fbc:and>\n-          </fbc:or>\n-        </fbc:geneProductAssociation>\n-        <listOfReactants>\n-          <speciesReference constant="true" species="MNXM3707__64__MNXC3" stoichiometry="1"/>\n-          <speciesReference constant="true" species="MNXM63__64__MNXC3" stoichiometry="1"/>\n-        </listOfReactants>\n-        <listOfProducts>\n-          <speciesReference constant="true" species="MNXM2__64__MNXC3" stoichiometry="1"/>\n-          <speciesReference constant="true" species="MNXM360__64__MNXC3" stoichiometry="1"/>\n-          <speciesReference constant="true" species="MNXM4076__64__MNXC3" stoichiometry="1"/>\n-        </listOfProducts>\n-      </reaction>\n-    </listOfReactions>\n-  </model>\n-</sbml>\n'
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diff -r ceab7bc46740 -r 8d16a0f08d0a test-data/iCN718.xml.gz
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Binary file test-data/iCN718.xml.gz has changed
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diff -r ceab7bc46740 -r 8d16a0f08d0a test-data/sink.csv
--- a/test-data/sink.csv Mon Jan 03 15:34:21 2022 +0000
+++ b/test-data/sink.csv Tue Jan 11 10:26:50 2022 +0000
b
b'@@ -1,630 +1,343 @@\n "Name","InChI"\n-"MNXM3","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)"\n-"MNXM1","InChI=1S/p+1"\n-"MNXM7","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)"\n-"MNXM790","InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)"\n-"MNXM13","InChI=1S/CO2/c2-1-3"\n-"MNXM188","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)"\n-"MNXM91","InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)"\n-"MNXM11","InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)"\n-"MNXM1489","InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)"\n-"MNXM30","InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)"\n+"MNXM23","InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)"\n+"MNXM325","InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)"\n+"MNXM341","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)"\n+"MNXM295","InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)"\n+"MNXM722710","InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)"\n+"MNXM145568","InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)"\n+"MNXM435","InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2"\n+"MNXM427","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)"\n+"MNXM721","InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)"\n+"MNXM51","InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)"\n "MNXM82","InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)"\n-"MNXM9","InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)"\n-"MNXM2","InChI=1S/H2O/h1H2"\n-"MNXM1351","InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)"\n-"MNXM66","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)"\n-"MNXM31","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)"\n-"MNXM26","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)"\n-"MNXM27","InChI=1S/Na/q+1"\n-"MNXM334","InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)"\n-"MNXM125","InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)"\n-"MNXM32180","InChI=1S/C38H76O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39H,3-34H2,1-2H3,(H,45,46)(H2,42,43,44)"\n-"MNXM460","InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2"\n-"MNXM74","InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)"\n-"MNXM118","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2"\n+"MNXM89795","InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,1'..b'-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)"\n-"MNXM1608","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)"\n-"MNXM1329","InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)"\n-"MNXM1407","InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)"\n-"MNXM1734","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)"\n-"MNXM1750","InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3"\n-"MNXM1403","InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)"\n-"MNXM2112","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)"\n-"MNXM608","InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)"\n-"MNXM114390","InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)"\n-"MNXM1482","InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)"\n-"MNXM1922","InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)"\n-"MNXM435","InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2"\n-"MNXM4232","InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)"\n-"MNXM154","InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)"\n-"MNXM1886","InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3"\n-"MNXM1870","InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)"\n-"MNXM1080","InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)"\n-"MNXM1334","InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)"\n-"MNXM495","InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)"\n-"MNXM309","InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1"\n-"MNXM182","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2"\n-"MNXM241","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)"\n+"MNXM469","InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2"\n+"MNXM533","InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2"\n+"MNXM48464","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)"\n+"MNXM6325","InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)"\n'