Multiple chemical property sets calculated for compound causing duplication

For OPS430205 there are multiple properties calculated.

RSC properties could be broken for ANY molecule that is analyzed from more than one dataset CHEBI/PROPERTIES_CHEBI20151104.ttl

File also http://repository.mygrid.org.uk/artifactory/ops/org/openphacts/data/ops-rsc-dataset/0.20151104.0/

[14:04:02] Egon Willighagen: I just tested one of the last four... and that one did not work in 1.4, 1.5, nor 2.0 [14:04:08] Egon Willighagen: just compound info [14:04:22] Egon Willighagen: I tested http://ops.rsc.org/OPS1798746 [14:05:00] Egon Willighagen: Antonis... what happens if you run a describe<> on that URI directly on the store? [14:05:21] Egon Willighagen: or Yrjänä... [14:06:08 | Edited 14:06:16] Egon Willighagen: (aka, is the data not loaded or the link set not...) (or something completely different) [14:07:18] Antonis Loizou: nothing [14:07:27] Antonis Loizou: SQL> sparql describe http://ops.rsc.org/OPS1798746 ; Connected to OpenLink Virtuoso Driver: 06.04.3132 OpenLink Virtuoso ODBC Driver S P O VARCHAR VARCHAR VARCHAR

0 Rows. -- 3 msec. [14:09:28] Antonis Loizou: and that is because the HMDB properties file is not on the list to load to the cache [14:09:47] Antonis Loizou: ld_dir('/media/SSD/current_data/OCRS/data/ops-rsc-dataset/CHEMBL' , 'PROPERTIES_CHEMBL20151104.ttl' , 'http://ops.rsc.org' ); ld_dir('/media/SSD/current_data/OCRS/data/ops-rsc-dataset/CHEMBL' , 'SYNONYMS_CHEMBL20151104.ttl' , 'http://ops.rsc.org' ); ld_dir('/media/SSD/current_data/OCRS/data/ops-rsc-dataset/CHEMBL' , 'LINKSET_EXACT_CHEMBL20151104.ttl' , 'http://ops.rsc.org' ); ld_dir('/media/SSD/current_data/OCRS/data/ops-rsc-dataset/CHEBI' , 'PROPERTIES_CHEBI20151104.ttl' , 'http://ops.rsc.org' ); ld_dir('/media/SSD/current_data/OCRS/data/ops-rsc-dataset/CHEBI' , 'SYNONYMS_CHEBI20151104.ttl' , 'http://ops.rsc.org' ); ld_dir('/media/SSD/current_data/OCRS/data/ops-rsc-dataset/CHEBI' , 'LINKSET_EXACT_CHEBI20151104.ttl' , 'http://ops.rsc.org' ); ld_dir('/media/SSD/current_data/OCRS/data/ops-rsc-dataset/DRUGBANK' , 'PROPERTIES_DRUGBANK20151104.ttl' , 'http://ops.rsc.org' ); ld_dir('/media/SSD/current_data/OCRS/data/ops-rsc-dataset/DRUGBANK' , 'LINKSET_EXACT_DRUGBANK20151104.ttl' , 'http://ops.rsc.org' ); ld_dir('/media/SSD/current_data/OCRS/data/ops-rsc-dataset/PDB' , 'PROPERTIES_PDB20151104.ttl' , 'http://ops.rsc.org' ); ld_dir('/media/SSD/current_data/OCRS/data/ops-rsc-dataset/PDB' , 'SYNONYMS_PDB20151104.ttl' , 'http://ops.rsc.org' ); ld_dir('/media/SSD/current_data/OCRS/data/ops-rsc-dataset/MESH' , 'PROPERTIES_MESH20151104.ttl' , 'http://ops.rsc.org' ); ld_dir('/media/SSD/current_data/OCRS/data/ops-rsc-dataset/MESH' , 'SYNONYMS_MESH20151104.ttl' , 'http://ops.rsc.org' ); [14:10:10] Colin Batchelor: ah phew. I was just about to check PROPERTIES_HUMAN_METABOLOME_DATABASE20151104.ttl [14:10:34] Antonis Loizou: so i guess i should load that then ? [14:10:52] Antonis Loizou: i don;t remember a particular reason why it was excluded [14:11:09] Colin Batchelor: there's a whole set of them. I don't remember a reason. [14:11:18] Antonis Loizou: :) [14:11:36] Antonis Loizou: ok - will load it on dev , see if it introduces any unwanted behaviour [14:19:59] Antonis Loizou: loaded [14:21:18] Egon Willighagen: that works for me [14:21:21] Antonis Loizou: there is now something at http://ops2.few.vu.nl/compound?uri=http%3A%2F%2Fops.rsc.org%2FOPS1798746 [14:21:27] Egon Willighagen: I'm getting InChI, SMILES, and the sorts [14:21:57] Egon Willighagen: (including the one undefined stereo center :) [14:22:22] Daniela Digles: seems to work as expected now (no data from chembl), but SMILES and other properties from rsc [14:23:27] Egon Willighagen: Daniele... checking the mappings... [14:23:58 | Edited 14:24:20] Egon Willighagen: https://ops2.few.vu.nl/2.0/mapUri?app_id=91f5d4d0&app_key=1af5086da757e57c553bfa1351708d5f&Uri=http%3A%2F%2Fops.rsc.org%2FOPS1798746 [14:24:41] Egon Willighagen: I see various IRIs [14:24:53] Egon Willighagen: but not ChEMBL or SureChEMBL [14:25:04] Egon Willighagen: but that makes sense, not? [14:25:16] Egon Willighagen: it's a HMDB compound, so metabolite probably [14:25:23] Egon Willighagen: not sure... with the ring, though... [14:25:30] Egon Willighagen: (checking :) [14:25:48] Colin Batchelor: Antonis, did you load all of the RDF files for HMDB? [14:25:53] Egon Willighagen: this is a steroid [14:26:30] Daniela Digles: hmdb provides mappings to cas, wikipedia and pubchem I think. It could be that some of the compounds are also in chembl. If the stereochemistry is the same, the mapping should be available. trying to find an example... [14:26:50] Egon Willighagen: PubChem, ChemSpider, yes... DrugBank not [14:27:00 | Edited 14:27:47] Antonis Loizou: @colin: i loaded PROPERTIES and SYNONYMS [14:27:02] Egon Willighagen: ChEBI too, but ChEMBL is not listed on the HMDB website [14:27:19] Egon Willighagen: Wikipedia does give a ChEMBL ID though... [14:28:23] Egon Willighagen: checking if ChEMBL defines the stereo for that atom 13 [14:28:46] Egon Willighagen: yes, it does [14:28:56] Egon Willighagen: so, the CRS should report it as a different entry, I'd say [14:29:03] Egon Willighagen: Colin, right? [14:29:31] Egon Willighagen: they should match with the proper stereo-unsensitive lens ... [14:29:32] Colin Batchelor: Correct [14:29:37] Egon Willighagen: checking that now [14:30:13] Colin Batchelor: May need to load LINKSET_CLOSE_PARENT_CHILD_STEREO_INSENSITIVE_PARENT_HUMAN_METABOLOME_DATABASE20151104.ttl for best effects. [14:30:21] Daniela Digles: https://ops2.few.vu.nl/2.0/compound?uri=http%3A%2F%2Fwww.hmdb.ca%2Fmetabolites%2FHMDB03345&app_id=f91c5b2b&app_key=18a5d823d0e4933ac5fe22a3d52974c1 here is an example for an hmdb URI returning info from chembl. it retrieves multiple property values though, looks strange... [14:31:10] Egon Willighagen: lovely name :) [14:31:55] Egon Willighagen: Daniela, yes, rather interesting hba and hbd values! [14:32:37] Antonis Loizou: @colin - that should be for the IMS , not the cache i think ? [14:32:37] Egon Willighagen: (aka wtf???) [14:32:44] Antonis Loizou: and yeah, wtf [14:33:05] Antonis Loizou: it's the same values for all properties... [14:33:07] Daniela Digles: looks like the values are mixed, 202.243 rule of five violations don't make sense... [14:33:20] Egon Willighagen: lol [14:33:34] Egon Willighagen: I like the 1.4769e-28 H-bond acceptors :) [14:33:44] Daniela Digles: especially for glucose... [14:38:03] Antonis Loizou: seems like it's in the data [14:38:25] Egon Willighagen: good we have VoID to tell us whom to report this too :) [14:40:08] Antonis Loizou: SQL> sparql PREFIX obo: http://purl.obolibrary.org/obo/ PREFIX qudt: http://qudt.org/1.1/schema/qudt# PREFIX cheminf: http://semanticscience.org/resource/ SELECT * WHERE { ?bnode obo:IAO_0000136 http://ops.rsc.org/OPS430205; a cheminf:CHEMINF_000348 ; qudt:numericValue ?rtb . }; bnode rtb VARCHAR VARCHAR

17 Rows. -- 3 msec. [14:40:59] Egon Willighagen: mmm... maybe the cheminf:CHEMINF_000348 was not tuned for the other properties? [14:41:03] Egon Willighagen: the number, I mean? [14:41:28] Antonis Loizou: cheminf:CHEMINF_000348 is the RTB class [14:41:42] Antonis Loizou: http://semanticscience.org/resource/CHEMINF_000348 [14:41:58] Egon Willighagen: yes, but it seems used for other prop classes too? [14:42:18] Antonis Loizou: yeah - seems almost like all classes are assigned to all properties [14:42:25] Antonis Loizou: trying to confirm in the source file [14:42:45] Antonis Loizou: + maybe we should take all this to another chat and not bother everyone :) [14:43:41] Ian Dunlop: There are some very geeky jokes in this chat now. You'll have to explain them to me one day ;) [14:43:55] Ian Dunlop: chemistry geeks! [14:44:02] Egon Willighagen: :) [16:33:18] Stian Soiland-Reyes: Antonis, noo. this was interesting! [16:33:42] Stian Soiland-Reyes: 1.4769e-28 H-bond acceptors - that must be the weak force [16:37:01] Egon Willighagen: yeah, this is some Heisenberg uncertainty [16:44:11] Stian Soiland-Reyes: could it be because of this?

MESH/LINKSET_EXACT_MESH20151104.ttl:http://ops.rsc.org/OPS430205 skos:exactMatch <http://purl.bioontology.org/ontology/MSH/... O-(2,2,2-trichloro-1-hydroxyethyl)-alpha-D-glucopyranose 1 to 4 polymer with> .

It's one of those which is broken - which I filter out in the patch [16:44:22] Stian Soiland-Reyes: that's NOT a valid URI btw [16:44:30 | Edited 16:44:39] Stian Soiland-Reyes: something in the CSV land went wrong before it became RDF [16:45:11] Stian Soiland-Reyes: so then perhaps it has merged together some properties as well? [16:46:11] Egon Willighagen: mm... @stian, do you have all files around from MESH? [16:46:23] Egon Willighagen: and grep for props for the OPS430205 sources from MESH? [16:46:26] Stian Soiland-Reyes: yes [16:46:31] Stian Soiland-Reyes: I've got everything! [16:46:37] Egon Willighagen: (via the MSH/$garbage URI) [16:46:59] Egon Willighagen: e.g. past all RDF triples for the <http://purl.bioontology.org/ontology/MSH/... O-(2,2,2-trichloro-1-hydroxyethyl)-alpha-D-glucopyranose 1 to 4 polymer with> URI? [16:47:04] Stian Soiland-Reyes: it's in here: http://data.openphacts.org/artifactory/data/org/openphacts/data/ops-rsc-dataset/0.20151104.0/ [16:47:05] Egon Willighagen: (maybe in the other window :) [16:47:23] Stian Soiland-Reyes: but that one includes the patch that removes those lines.. however the patch doesn't remove other things about OPS430205 and friends [16:47:44] Stian Soiland-Reyes: OPS430205 is mentioned in CHEBI, CHEMBL, HMDB and MESH [16:48:00] Stian Soiland-Reyes: MESH/LINKSET_EXACT_MESH20151104.ttl:http://ops.rsc.org/OPS430205 skos:exactMatch <http://purl.bioontology.org/ontology/MSH/... O-(2,2,2-trichloro-1-hydroxyethyl)-alpha-D-glucopyranose 1 to 4 polymer with> . MESH/LINKSET_EXACT_OPS_CHEMSPIDER_MESH20151104.ttl:http://ops.rsc.org/OPS430205 skos:exactMatch http://rdf.chemspider.com/71358 . [16:48:35 | Edited 16:48:54] Egon Willighagen: @stian files takes > an hour to download here [16:49:19] Stian Soiland-Reyes: OK [16:49:58] Egon Willighagen: can you grep all files for <http://purl.bioontology.org/ontology/MSH/... O-(2,2,2-trichloro-1-hydroxyethyl)-alpha-D-glucopyranose 1 to 4 polymer with>, please? [16:50:02] Stian Soiland-Reyes: it's also in here: http://repository.mygrid.org.uk/artifactory/ops/org/openphacts/data/ops-rsc-dataset/0.20151104.0/ [16:50:12] Egon Willighagen: that one was faster, but not enough [16:50:14] Stian Soiland-Reyes: I'm trying.. just need to escape it correctly :) [16:50:20] Egon Willighagen: :) [16:50:39] Stian Soiland-Reyes: just this: [16:50:40] Stian Soiland-Reyes: MESH/LINKSET_EXACT_MESH20151104.ttl:http://ops.rsc.org/OPS430205 skos:exactMatch <http://purl.bioontology.org/ontology/MSH/... O-(2,2,2-trichloro-1-hydroxyethyl)-alpha-D-glucopyranose 1 to 4 polymer with> . MESH/ISSUES_MESH20151104.ttl:<http://purl.bioontology.org/ontology/MSH/... O-(2,2,2-trichloro-1-hydroxyethyl)-alpha-D-glucopyranose 1 to 4 polymer with> cheminf:CHEMINF_000560 "Contains L-pyranose"@en . [16:50:56] Stian Soiland-Reyes: which "Contains L-pyranose" [16:51:10] Stian Soiland-Reyes: others contain L-Pyranose as well [16:51:28 | Edited 16:51:35] Stian Soiland-Reyes: I think it's just that name that has a weird character in it that messes up an intermediate CSV file.. perhaps Collin remember why [16:51:48] Stian Soiland-Reyes: I'll look in the sdf file [16:53:28] Egon Willighagen: ok, so not the problem either [16:54:13] Stian Soiland-Reyes: > OPS430205

http://ops.rsc.org/OPS430205 71358 http://rdf.chemspider.com/71358

$$$$

-OEChem-10101503312D

22 23 0 0 0 0 0 0 0999 V2000 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 (..) 16 18 2 0 0 0 0 16 20 1 0 0 0 0 M END^M [16:54:14] Stian Soiland-Reyes: ooo [16:54:32] Stian Soiland-Reyes: no, the ^M is there in many others as well [16:54:55] Daniela Digles: D and L symbols are usually written in small capitals, is this the weird character? [16:55:30] Stian Soiland-Reyes: no [16:55:39] Stian Soiland-Reyes: http://www.chemspider.com/Chemical-Structure.71358.html reveals it though [16:55:41 | Edited 16:55:48] Stian Soiland-Reyes: it's the alpha [16:57:37] Stian Soiland-Reyes: no [16:57:49] Egon Willighagen: but I don't think this explains the property duplication [16:58:52] Stian Soiland-Reyes: http://www.chemspider.com/Chemical-Structure.71358.html does not even mention "O-(2,2,2-trichloro-1-hydroxyethyl)-alpha-D-glucopyranose 1 to 4 polymer with" [16:59:05] Egon Willighagen: sure, because this name comes from MESH [17:00:59] Daniela Digles: why is http://ops.rsc.org/OPS430205 exactMatch with a trichloro molecule? [17:01:22] Stian Soiland-Reyes: I bet there was a tab somewhere it shouldn't be, which probably also broke the properties of this particular molecule (and the others listed in https://github.com/openphacts/ops-rsc-dataset/tree/master/src/main/patches ) [17:02:07 | Edited 17:03:10] Stian Soiland-Reyes: :OPS430205prop0 rdfs:label "Compound OPS430205 property Log D (pH 7.4) in qudt:DimensionlessUnit"@en . :OPS430205prop0 qudt:numericValue "-2.788"^^xsd:double . :OPS430205prop1 rdfs:label "Compound OPS430205 property Enthalpy of Vaporization in qudt:JoulePerMole"@en . :OPS430205prop1 qudt:numericValue "76626"^^xsd:double . :OPS430205prop2 rdfs:label "Compound OPS430205 property Molar Volume in qudt:CubicMeter"@en . :OPS430205prop2 qudt:numericValue "0.000104015"^^xsd:double . :OPS430205prop3 rdfs:label "Compound OPS430205 property Refraction Index in qudt:DimensionlessUnit"@en . :OPS430205prop3 qudt:numericValue "1.635"^^xsd:double . :OPS430205prop4 rdfs:label "Compound OPS430205 property Bioconcentration Factor (pH 7.4) in qudt:DimensionlessUnit"@en . :OPS430205prop4 qudt:numericValue "1"^^xsd:double . :OPS430205prop5 rdfs:label "Compound OPS430205 property Flash Point in qudt:DegreeCelsius"@en . :OPS430205prop5 qudt:numericValue "202.243"^^xsd:double . :OPS430205prop6 rdfs:label "Compound OPS430205 property Log D (pH 5.5) in qudt:DimensionlessUnit"@en . :OPS430205prop6 qudt:numericValue "-2.788"^^xsd:double . :OPS430205prop7 rdfs:label "Compound OPS430205 property Polarizability in qudt:CubicMeter"@en . :OPS430205prop7 qudt:numericValue "1.4769E-28"^^xsd:double . :OPS430205prop8 rdfs:label "Compound OPS430205 property Molar Refractivity in qudt:CubicMeter"@en . :OPS430205prop8 qudt:numericValue "3.7254E-05"^^xsd:double . :OPS430205prop9 rdfs:label "Compound OPS430205 property #Freely Rotating Bonds in qudt:DimensionlessUnit"@en . :OPS430205prop9 qudt:numericValue "1"^^xsd:double . :OPS430205prop10 rdfs:label "Compound OPS430205 property Boiling Point in qudt:DegreeCelsius"@en . :OPS430205prop10 qudt:numericValue "410.797"^^xsd:double . :OPS430205prop11 rdfs:label "Compound OPS430205 property #H bond donors in qudt:DimensionlessUnit"@en . :OPS430205prop11 qudt:numericValue "5"^^xsd:double . :OPS430205prop12 rdfs:label "Compound OPS430205 property #H bond acceptors in qudt:DimensionlessUnit"@en . :OPS430205prop12 qudt:numericValue "6"^^xsd:double . :OPS430205prop13 rdfs:label "Compound OPS430205 property Density in qudt:KilogramPerCubicMeter"@en . :OPS430205prop13 qudt:numericValue "0.001732"^^xsd:double . :OPS430205prop14 rdfs:label "Compound OPS430205 property Average Mass in qudt:Dalton"@en . :OPS430205prop14 qudt:numericValue "180.1559"^^xsd:double . :OPS430205prop15 rdfs:label "Compound OPS430205 property Monoisotopic Mass in qudt:Dalton"@en . :OPS430205prop15 qudt:numericValue "180.063385"^^xsd:double . :OPS430205prop16 rdfs:label "Compound OPS430205 property Adsorption Coefficient (pH 5.5) in qudt:DimensionlessUnit"@en . :OPS430205prop16 qudt:numericValue "1"^^xsd:double . :OPS430205prop17 rdfs:label "Compound OPS430205 property Polar Surface Area in obo:UO_0000324"@en . :OPS430205prop17 qudt:numericValue "110.38"^^xsd:double . :OPS430205prop18 rdfs:label "Compound OPS430205 property Bioconcentration Factor (pH 5.5) in qudt:DimensionlessUnit"@en . :OPS430205prop18 qudt:numericValue "1"^^xsd:double . :OPS430205prop19 rdfs:label "Compound OPS430205 property Adsorption Coefficient (pH 7.4) in qudt:DimensionlessUnit"@en . :OPS430205prop19 qudt:numericValue "1"^^xsd:double . :OPS430205prop20 rdfs:label "Compound OPS430205 property Vapour Pressure in qudt:MillimeterOfMercury"@en . :OPS430205prop20 qudt:numericValue "0"^^xsd:double . :OPS430205prop21 rdfs:label "Compound OPS430205 property Log P in qudt:DimensionlessUnit"@en . :OPS430205prop21 qudt:numericValue "-1.88"^^xsd:double . :OPS430205prop22 rdfs:label "Compound OPS430205 property Surface Tension in qudt:NewtonPerMeter"@en . :OPS430205prop22 qudt:numericValue "0.081751"^^xsd:double . :OPS430205prop23 rdfs:label "Compound OPS430205 property #Rule of 5 Violations in qudt:DimensionlessUnit"@en . :OPS430205prop23 qudt:numericValue "1"^^xsd:double .

[17:03:13] Stian Soiland-Reyes: are those good values? Look normal to me [17:04:53] Egon Willighagen: yes, but.. [17:05:06] Egon Willighagen: but the should all have a different CHEMINF000xxx code [17:05:25] Egon Willighagen: I'm checking the patch [17:06:08] Stian Soiland-Reyes: hang on, I've got something [17:06:09] Stian Soiland-Reyes: stain@biggie:~/src/ops/ops-rsc-dataset/target/download/20151104$ grep OPS430205prop22 /PROPERTIES_ | egrep 'label|numericValue'

CHEBI/PROPERTIES_CHEBI20151104.ttl::OPS430205prop22 rdfs:label "Compound OPS430205 property Monoisotopic Mass in qudt:Dalton"@en . CHEBI/PROPERTIES_CHEBI20151104.ttl::OPS430205prop22 qudt:numericValue "180.063385"^^xsd:double . CHEBI/PROPERTIES_CHEBI20151104.ttl::OPS430205prop22 rdfs:label "Compound OPS430205 property Bioconcentration Factor (pH 7.4) in qudt:DimensionlessUnit"@en . CHEBI/PROPERTIES_CHEBI20151104.ttl::OPS430205prop22 qudt:numericValue "1"^^xsd:double . CHEBI/PROPERTIES_CHEBI20151104.ttl::OPS430205prop22 rdfs:label "Compound OPS430205 property Molar Refractivity in qudt:CubicMeter"@en . CHEBI/PROPERTIES_CHEBI20151104.ttl::OPS430205prop22 qudt:numericValue "3.7254E-05"^^xsd:double . CHEBI/PROPERTIES_CHEBI20151104.ttl::OPS430205prop22 rdfs:label "Compound OPS430205 property Bioconcentration Factor (pH 7.4) in qudt:DimensionlessUnit"@en . CHEBI/PROPERTIES_CHEBI20151104.ttl::OPS430205prop22 qudt:numericValue "1"^^xsd:double . CHEBI/PROPERTIES_CHEBI20151104.ttl::OPS430205prop22 rdfs:label "Compound OPS430205 property Flash Point in qudt:DegreeCelsius"@en . CHEBI/PROPERTIES_CHEBI20151104.ttl::OPS430205prop22 qudt:numericValue "202.243"^^xsd:double . CHEMBL/PROPERTIES_CHEMBL20151104.ttl::OPS430205prop22 rdfs:label "Compound OPS430205 property Surface Tension in qudt:NewtonPerMeter"@en . CHEMBL/PROPERTIES_CHEMBL20151104.ttl::OPS430205prop22 qudt:numericValue "0.081751"^^xsd:double . HUMAN_METABOLOME_DATABASE/PROPERTIES_HUMAN_METABOLOME_DATABASE20151104.ttl::OPS430205prop22 rdfs:label "Compound OPS430205 property Surface Tension in qudt:NewtonPerMeter"@en . HUMAN_METABOLOME_DATABASE/PROPERTIES_HUMAN_METABOLOME_DATABASE20151104.ttl::OPS430205prop22 qudt:numericValue "0.081751"^^xsd:double . MESH/PROPERTIES_MESH20151104.ttl::OPS430205prop22 rdfs:label "Compound OPS430205 property Surface Tension in qudt:NewtonPerMeter"@en . MESH/PROPERTIES_MESH20151104.ttl::OPS430205prop22 qudt:numericValue "0.081751"^^xsd:double . [17:06:22] Stian Soiland-Reyes: so OPS430205prop22 is many different things [17:06:31] Stian Soiland-Reyes: perhaps the numbering here is broken [17:06:45] Egon Willighagen: yes, that looks wrong! [17:06:57] Stian Soiland-Reyes: and then say HMDB findsd one prop22, CHEBI finds another, which is amended, MESH adds yet another, which is amended [17:07:03] Egon Willighagen: (but different from the file I looked at this afternoon...) [17:07:07] Stian Soiland-Reyes: and now OPS430205prop22 is refractivity, flash point, surface tension etc [17:07:16] Stian Soiland-Reyes: so .. actually.. this is almost like a use case for bnodes :) [17:08:01] Stian Soiland-Reyes: but this tells me the RSC properties would be broken for ANY molecule that is analyzed from ,ore than one dataset! [17:08:02] Egon Willighagen: what's the md5sum of your PROPERTIES_HUMAN_METABOLOME_DATABASE20151104.ttl file? [17:08:28] Egon Willighagen: I got: e5c387e4b4ca1246e0a9669c7145658d PROPERTIES_HUMAN_METABOLOME_DATABASE20151104.ttl [17:08:31] Stian Soiland-Reyes: e5c387e4b4ca1246e0a9669c7145658d PROPERTIES_HUMAN_METABOLOME_DATABASE20151104.ttl [17:08:53] Egon Willighagen: huh? [17:08:55] Stian Soiland-Reyes: it's from the 2015.11.04 RSC download, which has sha1 sum 63b33ab6f05efc2006104c720008277b625fbf9a [17:09:16] Egon Willighagen: $ grep OPS430205prop22 PROPERTIES_HUMAN_METABOLOME_DATABASE20151104.ttl :OPS430205execution obo:OBI_0000299 :OPS430205prop22 . :OPS430205prop22 rdfs:label "Compound OPS430205 property Surface Tension in qudt:NewtonPerMeter"@en . :OPS430205prop22 obo:IAO_0000136 ops:OPS430205 . :OPS430205prop22 rdf:type cheminf:CHEMINF_000368 . :OPS430205prop22 qudt:numericValue "0.081751"^^xsd:double . :OPS430205prop22 qudt:unit qudt:NewtonPerMeter . :OPS430205prop22 qudt:standardUncertainty "0.003"^^xsd:double . [17:09:20] * Evan has left * [17:09:29 | Edited 17:09:54] Egon Willighagen: those are the only lines with :OPS430205prop22 [17:10:17] Egon Willighagen: oh, sorry [17:10:19] Egon Willighagen: I see it now... [17:10:27] Egon Willighagen: CHEBI/PROPERTIES_CHEBI20151104.ttl [17:10:31] Egon Willighagen: that's the troublesome file [17:10:40 | Edited 17:11:13] Stian Soiland-Reyes: yes, but you have to also look in the CHEBI, MESH etc. See CHEBI is declaring BOTH its own prop22, and the HMDB prop22 -- even though they are in different @prefix : and should not have been there [17:11:05] Egon Willighagen: ok, you found it [17:11:08] Egon Willighagen: darn... [17:11:32] Egon Willighagen: I gave the line counts! [17:11:36] Egon Willighagen: almost the same... [17:11:42] Egon Willighagen: it seems a one compound out?? [17:12:08] Stian Soiland-Reyes: ok, let's check a very common compound that is in several linksets.. which one? [17:12:33] Egon Willighagen: OPS1449502 [17:12:37] Egon Willighagen: first one in the file [17:13:19] Egon Willighagen: [5:35:54 PM] Egon Willighagen: egonw@debian:/extra/egonw$ grep CHEMINF_000348 PROPERTIES_CHEBI20151104.ttl | wc -l 36503 egonw@debian:/extra/egonw$ grep CHEMINF_000348 PROPERTIES_CHEBI20151104.ttl | sort | uniq | wc -l 36487 [ [17:13:32] Stian Soiland-Reyes: taht's in chebi, chembl, hmdb, mesh [17:13:42] Egon Willighagen: this one compound prob explains this 16 line diff [17:14:07] Stian Soiland-Reyes: but checking say OPS1449502prop10 is only one value it seems [17:14:18 | Edited 17:14:24] Stian Soiland-Reyes: yeah [17:14:30] Stian Soiland-Reyes: so it's not all of them :) [17:14:33] Egon Willighagen: yes, each physchem prop should by exactly one OPSxxxpropYY [17:14:44] Stian Soiland-Reyes: but probably each of those in the patch I listed are broken then, and should be removed across the line [17:15:02] Stian Soiland-Reyes: well, exactly one per PROPERTIES files [17:15:30] Egon Willighagen: it seems this compound in the file more than once: [17:15:38] Egon Willighagen: $ grep OPS430205 PROPERTIES_CHEBI20151104.ttl | grep cheminf:CHEMINF_000055 :OPS430205ct rdf:type cheminf:CHEMINF_000055 . :OPS430205ct rdf:type cheminf:CHEMINF_000055 . :OPS430205ct rdf:type cheminf:CHEMINF_000055 . :OPS430205ct rdf:type cheminf:CHEMINF_000055 . :OPS430205ct rdf:type cheminf:CHEMINF_000055 . [17:16:17] Egon Willighagen: CHEMINF_000055 -> "chemical connectivity table" [17:16:29] Egon Willighagen: technical term for a chemical compound in a database [17:16:33] Stian Soiland-Reyes: yeah, another messed up one:

stain@biggie:~/src/ops/ops-rsc-dataset/target/download/20151104/CHEBI$ grep OPS430205 PROPERTIES_CHEBI20151104.ttl | grep label | sort | grep prop13 :OPS430205prop13 rdfs:label "Compound OPS430205 property Adsorption Coefficient (pH 7.4) in qudt:DimensionlessUnit"@en . :OPS430205prop13 rdfs:label "Compound OPS430205 property Average Mass in qudt:Dalton"@en . :OPS430205prop13 rdfs:label "Compound OPS430205 property Average Mass in qudt:Dalton"@en . :OPS430205prop13 rdfs:label "Compound OPS430205 property Molar Refractivity in qudt:CubicMeter"@en . :OPS430205prop13 rdfs:label "Compound OPS430205 property Surface Tension in qudt:NewtonPerMeter"@en . [17:17:08] Stian Soiland-Reyes: perhaps a query to just find those with multiple CHEMINF_000055 and delete them.. would at least remove faulty mixed up data [17:17:17] Stian Soiland-Reyes: is that what you were counting, Antonis? [17:17:26] Egon Willighagen: we actually saw more props... [17:17:36] Stian Soiland-Reyes: I have to go for dinner [17:17:38] Stian Soiland-Reyes: keep me posted! [17:17:41] Egon Willighagen: but that's perhaps the SPARQL introducing further combo's [17:18:11] Egon Willighagen: ok, we found the issue... I suggest a patch of the ttl file to remove this compound, and flag with Colin? [17:18:35] Egon Willighagen: or does anyone feel comfortable figuring out which props are the real ones? [17:19:57] Daniela Digles: here are the values from 1.5. But as rtb and hba have the same number, I don't think it is easy to correctly align them [17:20:01] Daniela Digles: https://beta.openphacts.org/1.5/compound?uri=http%3A%2F%2Fwww.hmdb.ca%2Fmetabolites%2FHMDB03345&app_id=f91c5b2b&app_key=18a5d823d0e4933ac5fe22a3d52974c1

I did this query on ops2:

PREFIX obo: <http://purl.obolibrary.org/obo/> 
PREFIX qudt: <http://qudt.org/1.1/schema/qudt#> 
PREFIX cheminf: <http://semanticscience.org/resource/>
PREFIX ops: <http://ops.rsc.org/>

SELECT DISTINCT ?compound
WHERE {

  GRAPH <http://ops.rsc.org> {
    ?prop obo:IAO_0000136 ?compound ;
       a cheminf:CHEMINF_000358 ;
       qudt:numericValue ?value1 ;
       qudt:unit ?unit1 .
    ?prop obo:IAO_0000136 ?compound ;
       a cheminf:CHEMINF_000358 ;
       qudt:numericValue ?value2 ;
       qudt:unit ?unit2 .
  }
  FILTER (?value1 != ?value2  || ?unit1 != ?unit2)
}
ORDER BY ?compound

which gives about 24.000 compounds which have multiple values (or units) for the same ?prop URI. So all of these would be broken:

 compound
http://ops.rsc.org//OPS1012327
http://ops.rsc.org//OPS1060127
http://ops.rsc.org//OPS1063425
http://ops.rsc.org//OPS1071850
http://ops.rsc.org//OPS1078197
http://ops.rsc.org//OPS1123720
http://ops.rsc.org//OPS114281
http://ops.rsc.org//OPS1295456
http://ops.rsc.org//OPS1331352
http://ops.rsc.org//OPS1391942
http://ops.rsc.org//OPS1398972
http://ops.rsc.org//OPS1434870
http://ops.rsc.org//OPS1458638
http://ops.rsc.org//OPS1510139
http://ops.rsc.org//OPS1535007
http://ops.rsc.org//OPS1546533
http://ops.rsc.org//OPS1566505
http://ops.rsc.org//OPS1639496
http://ops.rsc.org//OPS1653254
http://ops.rsc.org//OPS1770580
http://ops.rsc.org//OPS1770824
http://ops.rsc.org//OPS1773249
http://ops.rsc.org//OPS1774400
http://ops.rsc.org//OPS1775574
http://ops.rsc.org//OPS1776481
http://ops.rsc.org//OPS1777373
http://ops.rsc.org//OPS1778287
http://ops.rsc.org//OPS1778763
http://ops.rsc.org//OPS1779358
http://ops.rsc.org//OPS1781205
http://ops.rsc.org//OPS1783051
http://ops.rsc.org//OPS1786415
http://ops.rsc.org//OPS1790322
http://ops.rsc.org//OPS1798717
http://ops.rsc.org//OPS1798794
http://ops.rsc.org//OPS1798803
http://ops.rsc.org//OPS1798806
http://ops.rsc.org//OPS1798807
http://ops.rsc.org//OPS1798823
http://ops.rsc.org//OPS1798826
http://ops.rsc.org//OPS1798829
http://ops.rsc.org//OPS1798833
http://ops.rsc.org//OPS1798835
http://ops.rsc.org//OPS1798838
http://ops.rsc.org//OPS1798840
http://ops.rsc.org//OPS1798846
http://ops.rsc.org//OPS1798849
http://ops.rsc.org//OPS1798852
http://ops.rsc.org//OPS1798856
http://ops.rsc.org//OPS1798860
http://ops.rsc.org//OPS1799064
http://ops.rsc.org//OPS1799556
http://ops.rsc.org//OPS1807566
http://ops.rsc.org//OPS1808167
http://ops.rsc.org//OPS1808477
http://ops.rsc.org//OPS1809686
http://ops.rsc.org//OPS1811569
http://ops.rsc.org//OPS1812814
http://ops.rsc.org//OPS1813122
http://ops.rsc.org//OPS1813508
http://ops.rsc.org//OPS1821222
http://ops.rsc.org//OPS1825978
http://ops.rsc.org//OPS1829541
http://ops.rsc.org//OPS1830645
http://ops.rsc.org//OPS1830825
http://ops.rsc.org//OPS200496
http://ops.rsc.org//OPS3124004
http://ops.rsc.org//OPS3124285
http://ops.rsc.org//OPS3124581
http://ops.rsc.org//OPS317324
http://ops.rsc.org//OPS32939
http://ops.rsc.org//OPS383406
http://ops.rsc.org//OPS497511
http://ops.rsc.org//OPS531269
http://ops.rsc.org//OPS537349
http://ops.rsc.org//OPS55315
http://ops.rsc.org//OPS601895
http://ops.rsc.org//OPS610125
http://ops.rsc.org//OPS637549
http://ops.rsc.org//OPS674244
http://ops.rsc.org//OPS696673
http://ops.rsc.org//OPS786493
http://ops.rsc.org//OPS788351
http://ops.rsc.org//OPS789814
http://ops.rsc.org//OPS83823
http://ops.rsc.org//OPS89700
http://ops.rsc.org//OPS939057
http://ops.rsc.org//OPS97148
http://ops.rsc.org/OPS1004472
http://ops.rsc.org/OPS1011849
http://ops.rsc.org/OPS1014168
http://ops.rsc.org/OPS10168
http://ops.rsc.org/OPS1019246
http://ops.rsc.org/OPS102009
http://ops.rsc.org/OPS1025699
http://ops.rsc.org/OPS1026128
http://ops.rsc.org/OPS1029897
http://ops.rsc.org/OPS1034831
http://ops.rsc.org/OPS1040276
http://ops.rsc.org/OPS1044609
http://ops.rsc.org/OPS1048054
http://ops.rsc.org/OPS1050608
http://ops.rsc.org/OPS1051441
http://ops.rsc.org/OPS1051713
http://ops.rsc.org/OPS1056918
http://ops.rsc.org/OPS1057319
http://ops.rsc.org/OPS1062032
http://ops.rsc.org/OPS1062089
http://ops.rsc.org/OPS106497
http://ops.rsc.org/OPS1066644
http://ops.rsc.org/OPS1069963
http://ops.rsc.org/OPS1074068
http://ops.rsc.org/OPS1076953
http://ops.rsc.org/OPS1078014
http://ops.rsc.org/OPS1085438
http://ops.rsc.org/OPS110141
http://ops.rsc.org/OPS1104179
http://ops.rsc.org/OPS1110730
http://ops.rsc.org/OPS1116997
http://ops.rsc.org/OPS1126097
http://ops.rsc.org/OPS1126116
http://ops.rsc.org/OPS1129216
http://ops.rsc.org/OPS1130727
http://ops.rsc.org/OPS1136981
http://ops.rsc.org/OPS1139158
http://ops.rsc.org/OPS1147337
http://ops.rsc.org/OPS115264
http://ops.rsc.org/OPS1164392
http://ops.rsc.org/OPS1168901
http://ops.rsc.org/OPS117074
http://ops.rsc.org/OPS118012
http://ops.rsc.org/OPS1182141
http://ops.rsc.org/OPS1228138
http://ops.rsc.org/OPS1239727
http://ops.rsc.org/OPS1262235
http://ops.rsc.org/OPS1270956
http://ops.rsc.org/OPS1272867
http://ops.rsc.org/OPS1286785
http://ops.rsc.org/OPS1290078
http://ops.rsc.org/OPS1294640
http://ops.rsc.org/OPS1297010
http://ops.rsc.org/OPS1299873
http://ops.rsc.org/OPS1310628
http://ops.rsc.org/OPS1314445
http://ops.rsc.org/OPS1321299
http://ops.rsc.org/OPS1335692
http://ops.rsc.org/OPS1346440
http://ops.rsc.org/OPS1346740
http://ops.rsc.org/OPS1347681
http://ops.rsc.org/OPS1349508
http://ops.rsc.org/OPS1350641
http://ops.rsc.org/OPS1356928
http://ops.rsc.org/OPS1357445
http://ops.rsc.org/OPS1357696
http://ops.rsc.org/OPS1357946
http://ops.rsc.org/OPS1359702
http://ops.rsc.org/OPS1361550
http://ops.rsc.org/OPS1366251
http://ops.rsc.org/OPS1367815
http://ops.rsc.org/OPS1370016
http://ops.rsc.org/OPS1374816
http://ops.rsc.org/OPS1376178
http://ops.rsc.org/OPS1376371
http://ops.rsc.org/OPS1376654
http://ops.rsc.org/OPS1378753
http://ops.rsc.org/OPS1380892
http://ops.rsc.org/OPS1385147
http://ops.rsc.org/OPS1385512
http://ops.rsc.org/OPS1385731
http://ops.rsc.org/OPS1391782
http://ops.rsc.org/OPS1391962
http://ops.rsc.org/OPS1393515
http://ops.rsc.org/OPS1399356
http://ops.rsc.org/OPS1403670
http://ops.rsc.org/OPS1403799
http://ops.rsc.org/OPS1407933
http://ops.rsc.org/OPS1408846
http://ops.rsc.org/OPS1409935
http://ops.rsc.org/OPS1411391
http://ops.rsc.org/OPS1411429
http://ops.rsc.org/OPS1416118
http://ops.rsc.org/OPS1416397
http://ops.rsc.org/OPS1416776
http://ops.rsc.org/OPS1417555
http://ops.rsc.org/OPS1421816
http://ops.rsc.org/OPS1436036
http://ops.rsc.org/OPS1438696
http://ops.rsc.org/OPS1440882
http://ops.rsc.org/OPS1443159
http://ops.rsc.org/OPS1444588
http://ops.rsc.org/OPS1446532
http://ops.rsc.org/OPS1451473
http://ops.rsc.org/OPS1453975
http://ops.rsc.org/OPS1460085
http://ops.rsc.org/OPS1463899
http://ops.rsc.org/OPS1464948
http://ops.rsc.org/OPS1465965
http://ops.rsc.org/OPS1466418
http://ops.rsc.org/OPS1466640
http://ops.rsc.org/OPS1468154
http://ops.rsc.org/OPS1473957
http://ops.rsc.org/OPS1474289
http://ops.rsc.org/OPS1474553
http://ops.rsc.org/OPS1475451
http://ops.rsc.org/OPS1493178
http://ops.rsc.org/OPS1501482
http://ops.rsc.org/OPS1505352
http://ops.rsc.org/OPS1505525
http://ops.rsc.org/OPS1507830
http://ops.rsc.org/OPS1517319
http://ops.rsc.org/OPS1520991
http://ops.rsc.org/OPS1523432
http://ops.rsc.org/OPS1524499
http://ops.rsc.org/OPS1530771
http://ops.rsc.org/OPS1532323
http://ops.rsc.org/OPS1543863
http://ops.rsc.org/OPS1557895
http://ops.rsc.org/OPS15670
http://ops.rsc.org/OPS1569354
http://ops.rsc.org/OPS1569898
http://ops.rsc.org/OPS1574677
http://ops.rsc.org/OPS1580080
http://ops.rsc.org/OPS1580279
http://ops.rsc.org/OPS1587260
http://ops.rsc.org/OPS1589159
http://ops.rsc.org/OPS1589795
http://ops.rsc.org/OPS1590694
http://ops.rsc.org/OPS1593237
http://ops.rsc.org/OPS1603557
http://ops.rsc.org/OPS1609903
http://ops.rsc.org/OPS1610336
http://ops.rsc.org/OPS1622231
http://ops.rsc.org/OPS1623069
http://ops.rsc.org/OPS1628158
http://ops.rsc.org/OPS1628669
http://ops.rsc.org/OPS1630911
http://ops.rsc.org/OPS1635343
http://ops.rsc.org/OPS1635410
http://ops.rsc.org/OPS1635670
http://ops.rsc.org/OPS1635844
http://ops.rsc.org/OPS1641225
http://ops.rsc.org/OPS164607
http://ops.rsc.org/OPS1646252
http://ops.rsc.org/OPS1646897
http://ops.rsc.org/OPS1652897
http://ops.rsc.org/OPS1661134
http://ops.rsc.org/OPS1671448
http://ops.rsc.org/OPS1680192
http://ops.rsc.org/OPS1680846
http://ops.rsc.org/OPS1684519
http://ops.rsc.org/OPS1692448
http://ops.rsc.org/OPS1699526
http://ops.rsc.org/OPS1700344
http://ops.rsc.org/OPS1703694
http://ops.rsc.org/OPS1725410
http://ops.rsc.org/OPS1727087
http://ops.rsc.org/OPS1731844
http://ops.rsc.org/OPS1733189
http://ops.rsc.org/OPS1742242
http://ops.rsc.org/OPS1749750
http://ops.rsc.org/OPS1750467
http://ops.rsc.org/OPS1756043
http://ops.rsc.org/OPS175734
http://ops.rsc.org/OPS1759924
http://ops.rsc.org/OPS1767122
http://ops.rsc.org/OPS1769369
http://ops.rsc.org/OPS1770133
http://ops.rsc.org/OPS1770156
http://ops.rsc.org/OPS1770424
http://ops.rsc.org/OPS1771503
http://ops.rsc.org/OPS1771657
http://ops.rsc.org/OPS1771663
http://ops.rsc.org/OPS1773681
http://ops.rsc.org/OPS1775719
http://ops.rsc.org/OPS1775806
http://ops.rsc.org/OPS1775906
http://ops.rsc.org/OPS1777372
http://ops.rsc.org/OPS1777384
http://ops.rsc.org/OPS1777767
http://ops.rsc.org/OPS1777798
http://ops.rsc.org/OPS1777990
http://ops.rsc.org/OPS1778446
http://ops.rsc.org/OPS1778512
http://ops.rsc.org/OPS1778536
http://ops.rsc.org/OPS1778561
http://ops.rsc.org/OPS1778761
http://ops.rsc.org/OPS1780069
http://ops.rsc.org/OPS1780361
http://ops.rsc.org/OPS1780391
http://ops.rsc.org/OPS1780566
http://ops.rsc.org/OPS1780824
http://ops.rsc.org/OPS1781258
http://ops.rsc.org/OPS1781302
http://ops.rsc.org/OPS1781661
http://ops.rsc.org/OPS1782682
http://ops.rsc.org/OPS1783568
http://ops.rsc.org/OPS1783729
http://ops.rsc.org/OPS1783803
http://ops.rsc.org/OPS1784937
http://ops.rsc.org/OPS1785847
http://ops.rsc.org/OPS1786972
http://ops.rsc.org/OPS1786983
http://ops.rsc.org/OPS1787304
http://ops.rsc.org/OPS1787660
http://ops.rsc.org/OPS1787736
http://ops.rsc.org/OPS1788036
http://ops.rsc.org/OPS1788778
http://ops.rsc.org/OPS1789
http://ops.rsc.org/OPS1790413
http://ops.rsc.org/OPS1791191
http://ops.rsc.org/OPS1792371
http://ops.rsc.org/OPS1792758
http://ops.rsc.org/OPS1793502
http://ops.rsc.org/OPS1794216
http://ops.rsc.org/OPS1794262
http://ops.rsc.org/OPS1794284
http://ops.rsc.org/OPS1794552
http://ops.rsc.org/OPS1794553
http://ops.rsc.org/OPS1794596
http://ops.rsc.org/OPS1794667
http://ops.rsc.org/OPS1794678
http://ops.rsc.org/OPS1794762
http://ops.rsc.org/OPS1795005
http://ops.rsc.org/OPS1795024
http://ops.rsc.org/OPS1795027
http://ops.rsc.org/OPS1795115
http://ops.rsc.org/OPS1795302
http://ops.rsc.org/OPS1795332
http://ops.rsc.org/OPS1795367
http://ops.rsc.org/OPS1795501
http://ops.rsc.org/OPS1795503
http://ops.rsc.org/OPS1795585
http://ops.rsc.org/OPS1795662
http://ops.rsc.org/OPS1795666
http://ops.rsc.org/OPS1795683
http://ops.rsc.org/OPS1795803
http://ops.rsc.org/OPS1795891
http://ops.rsc.org/OPS1795985
http://ops.rsc.org/OPS1796013
http://ops.rsc.org/OPS1796080
http://ops.rsc.org/OPS1796090
http://ops.rsc.org/OPS1796225
http://ops.rsc.org/OPS1796252
http://ops.rsc.org/OPS1796264
http://ops.rsc.org/OPS1796321
http://ops.rsc.org/OPS1796329
http://ops.rsc.org/OPS1796358
http://ops.rsc.org/OPS1796404
http://ops.rsc.org/OPS1796529
http://ops.rsc.org/OPS1796577
http://ops.rsc.org/OPS1796658
http://ops.rsc.org/OPS1796685
http://ops.rsc.org/OPS1796772
http://ops.rsc.org/OPS1796780
http://ops.rsc.org/OPS1796825
http://ops.rsc.org/OPS1796854
http://ops.rsc.org/OPS1797256
http://ops.rsc.org/OPS1797359
http://ops.rsc.org/OPS1797434
http://ops.rsc.org/OPS1797898
http://ops.rsc.org/OPS1798402
http://ops.rsc.org/OPS1798504
http://ops.rsc.org/OPS1798559
http://ops.rsc.org/OPS1801825
http://ops.rsc.org/OPS1804233
http://ops.rsc.org/OPS1805771
http://ops.rsc.org/OPS1807893
http://ops.rsc.org/OPS1809382
http://ops.rsc.org/OPS1809986
http://ops.rsc.org/OPS1815296
http://ops.rsc.org/OPS1815365
http://ops.rsc.org/OPS1839739
http://ops.rsc.org/OPS1861628
http://ops.rsc.org/OPS1861990
http://ops.rsc.org/OPS1862624
http://ops.rsc.org/OPS1863033
http://ops.rsc.org/OPS1863454
http://ops.rsc.org/OPS1863783
http://ops.rsc.org/OPS1863943
http://ops.rsc.org/OPS1864170
http://ops.rsc.org/OPS1864495
http://ops.rsc.org/OPS1864545
http://ops.rsc.org/OPS1864630
http://ops.rsc.org/OPS1865545
http://ops.rsc.org/OPS1865650
http://ops.rsc.org/OPS1866325
http://ops.rsc.org/OPS1866428
http://ops.rsc.org/OPS1866585
http://ops.rsc.org/OPS1867143
http://ops.rsc.org/OPS1869867
http://ops.rsc.org/OPS1869924
http://ops.rsc.org/OPS1870030
http://ops.rsc.org/OPS1870125
http://ops.rsc.org/OPS1870507
http://ops.rsc.org/OPS1871503
http://ops.rsc.org/OPS1871593
http://ops.rsc.org/OPS1872709
http://ops.rsc.org/OPS1872771
http://ops.rsc.org/OPS1873024
http://ops.rsc.org/OPS1873400
http://ops.rsc.org/OPS1874244
http://ops.rsc.org/OPS1875652
http://ops.rsc.org/OPS1877083
http://ops.rsc.org/OPS1877693
http://ops.rsc.org/OPS1879386
http://ops.rsc.org/OPS1883671
http://ops.rsc.org/OPS1886623
http://ops.rsc.org/OPS1886659
http://ops.rsc.org/OPS1890591
http://ops.rsc.org/OPS1892621
http://ops.rsc.org/OPS1894366
http://ops.rsc.org/OPS1894649
http://ops.rsc.org/OPS1894899
http://ops.rsc.org/OPS189874
http://ops.rsc.org/OPS1900918
http://ops.rsc.org/OPS1947256
http://ops.rsc.org/OPS1947294
http://ops.rsc.org/OPS1961795
http://ops.rsc.org/OPS197993
http://ops.rsc.org/OPS1991452
http://ops.rsc.org/OPS1994954
http://ops.rsc.org/OPS2003293
http://ops.rsc.org/OPS2003980
http://ops.rsc.org/OPS2005844
http://ops.rsc.org/OPS2006372
http://ops.rsc.org/OPS2069925
http://ops.rsc.org/OPS219133
http://ops.rsc.org/OPS226979
http://ops.rsc.org/OPS245428
http://ops.rsc.org/OPS246452
http://ops.rsc.org/OPS267612
http://ops.rsc.org/OPS268389
http://ops.rsc.org/OPS2699268
http://ops.rsc.org/OPS281893
http://ops.rsc.org/OPS28239
http://ops.rsc.org/OPS283444
http://ops.rsc.org/OPS28510
http://ops.rsc.org/OPS2855731
http://ops.rsc.org/OPS285792
http://ops.rsc.org/OPS2921031
http://ops.rsc.org/OPS2921753
http://ops.rsc.org/OPS2931194
http://ops.rsc.org/OPS2935428
http://ops.rsc.org/OPS300263
http://ops.rsc.org/OPS3043562
http://ops.rsc.org/OPS3056927
http://ops.rsc.org/OPS306366
http://ops.rsc.org/OPS308468
http://ops.rsc.org/OPS308479
http://ops.rsc.org/OPS3091000
http://ops.rsc.org/OPS3094294
http://ops.rsc.org/OPS3094722
http://ops.rsc.org/OPS3095038
http://ops.rsc.org/OPS3095049
http://ops.rsc.org/OPS3095080
http://ops.rsc.org/OPS3095226
http://ops.rsc.org/OPS309573
http://ops.rsc.org/OPS3096122
http://ops.rsc.org/OPS3096175
http://ops.rsc.org/OPS3096520
http://ops.rsc.org/OPS3097295
http://ops.rsc.org/OPS3097630
http://ops.rsc.org/OPS3097730
http://ops.rsc.org/OPS3097865
http://ops.rsc.org/OPS3098037
http://ops.rsc.org/OPS3098189
http://ops.rsc.org/OPS3098466
http://ops.rsc.org/OPS3098487
http://ops.rsc.org/OPS3098615
http://ops.rsc.org/OPS3098970
http://ops.rsc.org/OPS3099366
http://ops.rsc.org/OPS3099679
http://ops.rsc.org/OPS3100399
http://ops.rsc.org/OPS3100689
http://ops.rsc.org/OPS3101222
http://ops.rsc.org/OPS3101501
http://ops.rsc.org/OPS3102374
http://ops.rsc.org/OPS3103036
http://ops.rsc.org/OPS3103561
http://ops.rsc.org/OPS3103853
http://ops.rsc.org/OPS3104045
http://ops.rsc.org/OPS3104523
http://ops.rsc.org/OPS3104846
http://ops.rsc.org/OPS3104994
http://ops.rsc.org/OPS3105553
http://ops.rsc.org/OPS3106306
http://ops.rsc.org/OPS3106349
http://ops.rsc.org/OPS3106811
http://ops.rsc.org/OPS3107886
http://ops.rsc.org/OPS3109080
http://ops.rsc.org/OPS3114050
http://ops.rsc.org/OPS311461
http://ops.rsc.org/OPS3114856
http://ops.rsc.org/OPS312340
http://ops.rsc.org/OPS3125445
http://ops.rsc.org/OPS3125650
http://ops.rsc.org/OPS3125958
http://ops.rsc.org/OPS3125990
http://ops.rsc.org/OPS3127771
http://ops.rsc.org/OPS3127946
http://ops.rsc.org/OPS3127971
http://ops.rsc.org/OPS3128780
http://ops.rsc.org/OPS3129582
http://ops.rsc.org/OPS3134981
http://ops.rsc.org/OPS3136594
http://ops.rsc.org/OPS3137188
http://ops.rsc.org/OPS3139556
http://ops.rsc.org/OPS3140099
http://ops.rsc.org/OPS3142090
http://ops.rsc.org/OPS3142171
http://ops.rsc.org/OPS3142178
http://ops.rsc.org/OPS3142181
http://ops.rsc.org/OPS3142212
http://ops.rsc.org/OPS3142220
http://ops.rsc.org/OPS3142230
http://ops.rsc.org/OPS3142258
http://ops.rsc.org/OPS314300
http://ops.rsc.org/OPS3145241
http://ops.rsc.org/OPS3145282
http://ops.rsc.org/OPS3145748
http://ops.rsc.org/OPS3145920
http://ops.rsc.org/OPS3148369
http://ops.rsc.org/OPS3150547
http://ops.rsc.org/OPS3151141
http://ops.rsc.org/OPS3151234
http://ops.rsc.org/OPS317288
http://ops.rsc.org/OPS317876
http://ops.rsc.org/OPS319794
http://ops.rsc.org/OPS335926
http://ops.rsc.org/OPS355064
http://ops.rsc.org/OPS360381
http://ops.rsc.org/OPS365766
http://ops.rsc.org/OPS369965
http://ops.rsc.org/OPS375662
http://ops.rsc.org/OPS378234
http://ops.rsc.org/OPS389634
http://ops.rsc.org/OPS389958
http://ops.rsc.org/OPS390738
http://ops.rsc.org/OPS396778
http://ops.rsc.org/OPS400404
http://ops.rsc.org/OPS400914
http://ops.rsc.org/OPS412980
http://ops.rsc.org/OPS41614
http://ops.rsc.org/OPS416697
http://ops.rsc.org/OPS417383
http://ops.rsc.org/OPS419730
http://ops.rsc.org/OPS419770
http://ops.rsc.org/OPS42040
http://ops.rsc.org/OPS421812
http://ops.rsc.org/OPS426412
http://ops.rsc.org/OPS430205
http://ops.rsc.org/OPS435112
http://ops.rsc.org/OPS443688
http://ops.rsc.org/OPS444372
http://ops.rsc.org/OPS444756
http://ops.rsc.org/OPS456782
http://ops.rsc.org/OPS45726
http://ops.rsc.org/OPS461682
http://ops.rsc.org/OPS475287
http://ops.rsc.org/OPS479701
http://ops.rsc.org/OPS4812
http://ops.rsc.org/OPS501682
http://ops.rsc.org/OPS50470
http://ops.rsc.org/OPS50957
http://ops.rsc.org/OPS513828
http://ops.rsc.org/OPS51874
http://ops.rsc.org/OPS522091
http://ops.rsc.org/OPS52581
http://ops.rsc.org/OPS532032
http://ops.rsc.org/OPS533722
http://ops.rsc.org/OPS533874
http://ops.rsc.org/OPS534922
http://ops.rsc.org/OPS537014
http://ops.rsc.org/OPS539802
http://ops.rsc.org/OPS552463
http://ops.rsc.org/OPS555410
http://ops.rsc.org/OPS55687
http://ops.rsc.org/OPS558375
http://ops.rsc.org/OPS56062
http://ops.rsc.org/OPS56511
http://ops.rsc.org/OPS56927
http://ops.rsc.org/OPS58866
http://ops.rsc.org/OPS5939
http://ops.rsc.org/OPS59962
http://ops.rsc.org/OPS600528
http://ops.rsc.org/OPS603340
http://ops.rsc.org/OPS604620
http://ops.rsc.org/OPS612252
http://ops.rsc.org/OPS616781
http://ops.rsc.org/OPS61919
http://ops.rsc.org/OPS61932
http://ops.rsc.org/OPS62224
http://ops.rsc.org/OPS623589
http://ops.rsc.org/OPS624571
http://ops.rsc.org/OPS624801
http://ops.rsc.org/OPS62518
http://ops.rsc.org/OPS630753
http://ops.rsc.org/OPS63289
http://ops.rsc.org/OPS633651
http://ops.rsc.org/OPS638684
http://ops.rsc.org/OPS641767
http://ops.rsc.org/OPS645308
http://ops.rsc.org/OPS646401
http://ops.rsc.org/OPS648854
http://ops.rsc.org/OPS651950
http://ops.rsc.org/OPS652010
http://ops.rsc.org/OPS652080
http://ops.rsc.org/OPS653792
http://ops.rsc.org/OPS656252
http://ops.rsc.org/OPS661300
http://ops.rsc.org/OPS664515
http://ops.rsc.org/OPS673438
http://ops.rsc.org/OPS675710
http://ops.rsc.org/OPS676059
http://ops.rsc.org/OPS690714
http://ops.rsc.org/OPS696630
http://ops.rsc.org/OPS697568
http://ops.rsc.org/OPS711884
http://ops.rsc.org/OPS74370
http://ops.rsc.org/OPS74371
http://ops.rsc.org/OPS763993
http://ops.rsc.org/OPS773041
http://ops.rsc.org/OPS774265
http://ops.rsc.org/OPS774715
http://ops.rsc.org/OPS778697
http://ops.rsc.org/OPS787947
http://ops.rsc.org/OPS791021
http://ops.rsc.org/OPS80601
http://ops.rsc.org/OPS81309
http://ops.rsc.org/OPS828754
http://ops.rsc.org/OPS829530
http://ops.rsc.org/OPS83837
http://ops.rsc.org/OPS84199
http://ops.rsc.org/OPS84232
http://ops.rsc.org/OPS86126
http://ops.rsc.org/OPS863966
http://ops.rsc.org/OPS87172
http://ops.rsc.org/OPS87178
http://ops.rsc.org/OPS88440
http://ops.rsc.org/OPS886059
http://ops.rsc.org/OPS889510
http://ops.rsc.org/OPS8906
http://ops.rsc.org/OPS894126
http://ops.rsc.org/OPS89596
http://ops.rsc.org/OPS897108
http://ops.rsc.org/OPS933021
http://ops.rsc.org/OPS933029
http://ops.rsc.org/OPS933369
http://ops.rsc.org/OPS934053
http://ops.rsc.org/OPS93417
http://ops.rsc.org/OPS939893
http://ops.rsc.org/OPS944924
http://ops.rsc.org/OPS948743
http://ops.rsc.org/OPS952661
http://ops.rsc.org/OPS955941
http://ops.rsc.org/OPS956176
http://ops.rsc.org/OPS961577
http://ops.rsc.org/OPS963955
http://ops.rsc.org/OPS979176
http://ops.rsc.org/OPS984819
http://ops.rsc.org/OPS987718
http://ops.rsc.org/OPS99902

(Note - the URIs at the top with // indicates that the latest ops-rsc-dataset was not loaded on ops2 - but that's a separate issue)

openphacts / GLOBAL

Multiple chemical property sets calculated for compound causing duplication #350