Compound Information API call: No information (e.g. SMILES) returned for some compounds with Open PHACTS URI

StefanSenger commented 10 years ago

What did I do when I came across this issue? - Task performed: Similarity search (Tanimoto, threshold = 0.8, max hits = 200) with Christian’s PP Chemistry Structure Search component using the SMILES string for Sildenafil (CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O) (=O)N4CCN(CC4)C)OCC)C) as input.

What did I observe? 118 hits are being returned, but 10 leave the component through the fail port. For all 10 hits the error text states “HTTP request 'https://beta.openphacts.org/1.3/compound' to proxy server 'stvsiww005.corpnet2.com' failed. 404 - Not Found;"Property ""compound_smiles"" is not defined, expected to find it containing SMILES” It appears that (amongst other things) no SMILES string is being returned. The URIs for the 10 compounds are: http://ops.rsc.org/OPS2603 http://ops.rsc.org/OPS1794066 http://ops.rsc.org/OPS1883159 http://ops.rsc.org/OPS718515 http://ops.rsc.org/OPS1058788 http://ops.rsc.org/OPS731047 http://ops.rsc.org/OPS1055696 http://ops.rsc.org/OPS1546799 http://ops.rsc.org/OPS1071264 http://ops.rsc.org/OPS1798370

Looking at the PP protocol, it appears that the Compound Information call is failing for this compounds.

Compound Information API testing: When testing the Compound Information Open PHACTS API call with the URI for Sildenafil (http://ops.rsc.org/OPS1213082) compound information (incl. the SMILES string was returned). However, when using the above compound URIs as input, the call failed and no information was returned.

Finding: It appears that the Compound Information API call does not return information (of particular importance are SMILES strings) for all compounds with an Open PHACTS URI (even though the SMILES string is known).

Requirement: It must be possible to retrieve structural information (e.g. SMILES) for every compound that is registered.

Request: Please, investigate what causes the observed behaviour and suggest possible solutions. It might be an idea to introduce a simple ‘URI to SMILES’ API call.

Comment: Related JIRA issue: WPFOUR-57 (missing smiles, created on 24-Feb-14)

valt commented 10 years ago

Hi Stefan

If you check directly in our API (e.g. http://ops.rsc.org/JSON.ashx?op=GetRecordsAsCompounds http://ops.rsc.org/JSON.ashx?op=GetRecordsAsCompounds&csids%5b0%5d=2603 &csids[0]=2603) you’ll see that information is returned, so I assume it may be something in between? Besides server 'stvsiww005.corpnet2.com' looks unfamiliar to me…

Regards

Valery

From: StefanSenger [mailto:notifications@github.com] Sent: Tuesday, April 1, 2014 7:51 AM To: openphacts/GLOBAL Subject: [GLOBAL] Compound Information API call: No information (e.g. SMILES) returned for some compounds with Open PHACTS URI (#20)

What did I do when I came across this issue? - Task performed: Similarity search (Tanimoto, threshold = 0.8, max hits = 200) with Christian’s PP Chemistry Structure Search component using the SMILES string for Sildenafil (CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O) (=O)N4CCN(CC4)C)OCC)C) as input.

What did I observe? 118 hits are being returned, but 10 leave the component through the fail port. For all 10 hits the error text states “HTTP request 'https://beta.openphacts.org/1.3/compound' to proxy server 'stvsiww005.corpnet2.com' failed. 404 - Not Found;"Property ""compound_smiles"" is not defined, expected to find it containing SMILES” It appears that (amongst other things) no SMILES string is being returned. The URIs for the 10 compounds are: http://ops.rsc.org/OPS2603 http://ops.rsc.org/OPS1794066 http://ops.rsc.org/OPS1883159 http://ops.rsc.org/OPS718515 http://ops.rsc.org/OPS1058788 http://ops.rsc.org/OPS731047 http://ops.rsc.org/OPS1055696 http://ops.rsc.org/OPS1546799 http://ops.rsc.org/OPS1071264 http://ops.rsc.org/OPS1798370

Looking at the PP protocol, it appears that the Compound Information call is failing for this compounds.

Compound Information API testing: When testing the Compound Information Open PHACTS API call with the URI for Sildenafil (http://ops.rsc.org/OPS1213082) compound information (incl. the SMILES string was returned). However, when using the above compound URIs as input, the call failed and no information was returned.

Finding: It appears that the Compound Information API call does not return information (of particular importance are SMILES strings) for all compounds with an Open PHACTS URI (even though the SMILES string is known).

Requirement: It must be possible to retrieve structural information (e.g. SMILES) for every compound that is registered.

Request: Please, investigate what causes the observed behaviour and suggest possible solutions. It might be an idea to introduce a simple ‘URI to SMILES’ API call.

Comment: Related JIRA issue: WPFOUR-57 (missing smiles, created on 24-Feb-14)

— Reply to this email directly or view it on GitHub https://github.com/openphacts/GLOBAL/issues/20 . https://github.com/notifications/beacon/1172641__eyJzY29wZSI6Ik5ld3NpZXM6QmVhY29uIiwiZXhwaXJlcyI6MTcxMTk3MjI3NSwiZGF0YSI6eyJpZCI6Mjg5OTA0OTF9fQ==--20a16495bf441e7ad96020932e41c5c90b7bbe13.gif

pgroth commented 10 years ago

Hi Valery, all:

It seems that there is a mismatch between the ops.rsc.org urls in our cache and what's being returned by the current version of the ops.rsc.orgservice.

Let's take the example of :

http://ops.rsc.org/OPS2603

Using this with compound info returns nothing, see:

https://beta.openphacts.org/1.3/compound?uri=http%3A%2F%2Fops.rsc.org%2FOPS2603&app_id=0e939a76&app_key=1004d9ef5f4ee1ab0bbfc02b623cb955

However, according to the page in the CRS this is equivalent to:

http://www.chemspider.com/8248502

Using that url with compound info something returns, see

https://beta.openphacts.org/1.3/compound?uri=http%3A%2F%2Fwww.chemspider.com%2F8248502&app_id=0e939a76&app_key=1004d9ef5f4ee1ab0bbfc02b623cb955

Looking inside the result set, the cache reports that this chemspider id is equivalent to:

http://ops.rsc.org/OPS2598

Looking at them, it looks like OPS2603 and OPS2598 are the parent/child of each other. Can you verify that?

If we can narrow it down to this, then we need to figure out how to get this information in the system or where it's at.

Thanks Paul

On Tue, Apr 1, 2014 at 2:38 PM, valt notifications@github.com wrote:

Hi Stefan

If you check directly in our API (e.g. http://ops.rsc.org/JSON.ashx?op=GetRecordsAsCompounds < http://ops.rsc.org/JSON.ashx?op=GetRecordsAsCompounds&csids%5b0%5d=2603> &csids[0]=2603) you’ll see that information is returned, so I assume it may be something in between? Besides server 'stvsiww005.corpnet2.com' looks unfamiliar to me…

Regards

Valery

From: StefanSenger [mailto:notifications@github.com] Sent: Tuesday, April 1, 2014 7:51 AM To: openphacts/GLOBAL Subject: [GLOBAL] Compound Information API call: No information (e.g. SMILES) returned for some compounds with Open PHACTS URI (#20)

What did I do when I came across this issue? - Task performed: Similarity search (Tanimoto, threshold = 0.8, max hits = 200) with Christian’s PP Chemistry Structure Search component using the SMILES string for Sildenafil (CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O) (=O)N4CCN(CC4)C)OCC)C) as input.

What did I observe? 118 hits are being returned, but 10 leave the component through the fail port. For all 10 hits the error text states “HTTP request ' https://beta.openphacts.org/1.3/compound' to proxy server ' stvsiww005.corpnet2.com' failed. 404 - Not Found;"Property ""compound_smiles"" is not defined, expected to find it containing SMILES” It appears that (amongst other things) no SMILES string is being returned. The URIs for the 10 compounds are: http://ops.rsc.org/OPS2603 http://ops.rsc.org/OPS1794066 http://ops.rsc.org/OPS1883159 http://ops.rsc.org/OPS718515 http://ops.rsc.org/OPS1058788 http://ops.rsc.org/OPS731047 http://ops.rsc.org/OPS1055696 http://ops.rsc.org/OPS1546799 http://ops.rsc.org/OPS1071264 http://ops.rsc.org/OPS1798370

Looking at the PP protocol, it appears that the Compound Information call is failing for this compounds.

Compound Information API testing: When testing the Compound Information Open PHACTS API call with the URI for Sildenafil (http://ops.rsc.org/OPS1213082) compound information (incl. the SMILES string was returned). However, when using the above compound URIs as input, the call failed and no information was returned.

Finding: It appears that the Compound Information API call does not return information (of particular importance are SMILES strings) for all compounds with an Open PHACTS URI (even though the SMILES string is known).

Requirement: It must be possible to retrieve structural information (e.g. SMILES) for every compound that is registered.

Request: Please, investigate what causes the observed behaviour and suggest possible solutions. It might be an idea to introduce a simple ‘URI to SMILES’ API call.

Comment: Related JIRA issue: WPFOUR-57 (missing smiles, created on 24-Feb-14)

— Reply to this email directly or view it on GitHub < https://github.com/openphacts/GLOBAL/issues/20> . < https://github.com/notifications/beacon/1172641__eyJzY29wZSI6Ik5ld3NpZXM6QmVhY29uIiwiZXhwaXJlcyI6MTcxMTk3MjI3NSwiZGF0YSI6eyJpZCI6Mjg5OTA0OTF9fQ==--20a16495bf441e7ad96020932e41c5c90b7bbe13.gif>

— Reply to this email directly or view it on GitHubhttps://github.com/openphacts/GLOBAL/issues/20#issuecomment-39199910 .

Dr. Paul Groth (p.t.groth@vu.nl) http://www.few.vu.nl/~pgroth/ Assistant Professor

Web & Media Group | Department of Computer Science
The Network Institute VU University Amsterdam

danidi commented 10 years ago

Six of the compounds don't have a chemspider ID (at least according to the rsc page): http://ops.rsc.org/OPS1883159 http://ops.rsc.org/OPS718515 http://ops.rsc.org/OPS1058788 http://ops.rsc.org/OPS731047 http://ops.rsc.org/OPS1055696 http://ops.rsc.org/OPS1071264

If the molecules are not in Chemspider, they won't be in Conceptwiki, and thus probably no compound info is returned by the API (I get timeouts currently, so I can't test if this is really the case).

In https://openphacts2011.atlassian.net/browse/CS-87 I already reported some ops compounds, that are not in chemspider, but until now no real solution was provided. In several cases the issue was that the molecule in Chembl had errors (e.g. pseudo-chiral stereo), which were corrected by the CRS. But then the corrected OPS structure was missing in Chemspider, where only the original Chembl molecule was found. The suggested solution was that Chembl should deal with the pseudo chiral compounds, but I think it would be good to add the corrected structures to Chemspider as well.

I can no longer trace back where the molecule at ops.rsc.org came from (it was possible on the previous pages). But some most of them seem to be generated parent structures.

karapetk commented 10 years ago

Looking at them, it looks like OPS2603 and OPS2598 are the parent/child of each other. Can you verify that?

Yes, in our database OPS2603 is the super and tautomer parent of the OPS2598

pgroth commented 10 years ago

So is this a lens/linkset problem?

On Thu, Apr 3, 2014 at 2:30 PM, karapetk notifications@github.com wrote:

Looking at them, it looks like OPS2603 and OPS2598 are the parent/child of each other. Can you verify that?

Yes, in our database OPS2603 is the super and tautomer parent of the OPS2598

— Reply to this email directly or view it on GitHubhttps://github.com/openphacts/GLOBAL/issues/20#issuecomment-39444924 .

danidi commented 10 years ago

So for Paul's example, http://ops.rsc.org/OPS2603 is not mapped to anything in OPS (checked with mapURI 1.4, default lens). OPS2598 is mapped to http://www.chemspider.com/8248502 (although that is a different tautomer). The standard InChI of both OPS structures is the same, the SMILES is different. It seems the parent is not mapped to anything, so it could be a linkset problem. But I'm not sure if it would be good to have the parent and the child structure both mapped to exactly the same chemspider structure anyway, or if that would cause other problems. All three have the same standard InChI, but are drawn in a different way (if you look at the positions of the double bonds).

leeharland commented 10 years ago

I think we need to have a discussion on this - tony proposed a meeting but it didnt happen, i think it needs to be rearranged. I am away next 2 weeks but perhaps the TTF on thursday is the best time? I think it needs RSC, Daniela (+ christine possibly) and Paul.

danidi commented 10 years ago

The meeting was shifted to next Monday (5 CET), maybe we can discuss it there. I won't be available at the next TTF.

Von: Lee Harland [mailto:notifications@github.com] Gesendet: 04 April 2014 10:23 An: openphacts/GLOBAL Cc: danidi Betreff: Re: [GLOBAL] Compound Information API call: No information (e.g. SMILES) returned for some compounds with Open PHACTS URI (#20)

I think we need to have a discussion on this - tony proposed a meeting but it didnt happen, i think it needs to be rearranged. I am away next 2 weeks but perhaps the TTF on thursday is the best time? I think it needs RSC, Daniela (+ christine possibly) and Paul.

Reply to this email directly or view https://github.com/openphacts/GLOBAL/issues/20#issuecomment-39541954 it on GitHub. https://github.com/notifications/beacon/94679__eyJzY29wZSI6Ik5ld3NpZXM6QmVh Y29uIiwiZXhwaXJlcyI6MTcxMjIxOTAwNiwiZGF0YSI6eyJpZCI6Mjg5OTA0OTF9fQ==--c76fdc 4ceab141e9c3a1e724efb68c0999818721.gif

ChristineChichester commented 10 years ago

I think what we need to remember here is that we need to have a CW id to return results for an OPS chemical (at least this was the criteria the last I heard). To have a CW id, we need a CS id.

So I think the question is: Should we have a link set that maps all OPS chemicals to CS entries? (The above comment from Lee suggests he doesnt think this is a good idea).

ChemConnector commented 10 years ago

I was talking with Lee about the relationship between ChemSpider and the CRS. I see a lot of emails saying that a chemical is in ChemSPider but not in the CRS and that not every chemical in the CRS has a ChemSpider ID. I think I need to explain again why this might be.

ChemSPider is 30 million chemicals and counting. The OPS CRS is a small subset of that…less than 10%. So, if you find a chemical in ChemSPider don’t necessarily expect it to be in the CRS. >90% of the time it won’t be. You may search for a tautomer in ChemSPider that might NOT be in the CRS…that is because tautomer enumeration is imperfect and the tautomer may not be in CRS. Also, because tautomer enumeration is very costly in terms of time for the first pass we did not generate tautomer insensitive parents for compounds with >30 atoms (not including H) as we were under a lot of pressure to release the OPS CRS with tautomers. Some of the comments you are making are about compounds that have 40 atoms or more and this may be a problem. It is possible we need to raise the number of atoms to ca. 50 for the next pass but really we need a farm in Cambridge to run the calculations on as they are very compute intensive.

OPS CRS takes the ChemSpider subset and explodes it into parent-child relationships, superparents, stereoparents etc. There is no way that every compound with an OPSID in the OPS CRS will have a ChemSPider ID. Superparents will commonly not be in ChemSPider as generally they are virtual chemicals. We do not want to register all OPS parent-child compounds into CheSpider as the community will not get this at all. The only provenance and linking we will be able to do will be to the Open PHACTS registration system.

Hope this helps?? Please feel free to ping us with questions…

Antony Williams PhD, FRSC

Office Phone: +1 (919) 665-1532

Mobile Phone: +1 (919) 201-1516

Email: mailto:tony27587@gmail.com tony27587@gmail.com

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My ScientistsDB page: http://www.scientistsdb.com/index.php?title=Antony_John_Williams www.scientistsdb.com/index.php?title=Antony_John_Williams

My ORCID ID: http://orcid.org/0000-0002-2668-4821 http://orcid.org/0000-0002-2668-4821

My Blog: http://www.chemconnector.com/ www.chemconnector.com

Twitter: http://twitter.com/ChemConnector http://twitter.com/ChemConnector

About.me: http://about.me/ChemConnector http://about.me/ChemConnector

From: ChristineChichester [mailto:notifications@github.com] Sent: Friday, April 4, 2014 5:17 AM To: openphacts/GLOBAL Subject: Re: [GLOBAL] Compound Information API call: No information (e.g. SMILES) returned for some compounds with Open PHACTS URI (#20)

I think what we need to remember here is that we need to have a CW id to return results for an OPS chemical (at least this was the criteria the last I heard). To have a CW id, we need a CS id.

So I think the question is: Should we have a link set that maps all OPS chemicals to CS entries? (The above comment from Lee suggests he doesnt think this is a good idea).

— Reply to this email directly or view it on GitHub https://github.com/openphacts/GLOBAL/issues/20#issuecomment-39545820 . https://github.com/notifications/beacon/623375__eyJzY29wZSI6Ik5ld3NpZXM6QmVhY29uIiwiZXhwaXJlcyI6MTcxMjIyMjIzMywiZGF0YSI6eyJpZCI6Mjg5OTA0OTF9fQ==--498957b40a599157c912472f6104134f5dbc18cc.gif

danidi commented 10 years ago

I think one of the main issues here is that the user can retrieve these compounds with a similarity search, or because they have a proper ChEMBL ID. But although the molecule is in OPS, the compound info API call doesn't return any information, probably because there is no Conceptwiki identifier (which is only generated currently if the compounds are in Chemspider). So, would it be possible to solve this issue by adding all CRS compounds to Conceptwiki directly, rather than via Chemspider?

leeharland commented 10 years ago

As kees has now left, updating concept wiki will be incredibly difficult. I would suggest we identify exactly what the issue is and then we can work on a solution. Personally, i am now very confused around all the different things going on in this thread! Sadly i'm out for 2 weeks but i think it would be good to try to summarise the issues with some examples for a t/c??

pgroth commented 10 years ago

I'll see if I can make the Monday meeting at 5pm CET. I'm doing a phd defense then but should be done by then.

I think daniela has nailed the issue but it would be good to hash it out. See my mail which I think sums up the issue. Essentially, you can get compounds back from chemistry search that you can't get information back from compound info.

cheers Paul

ChristineChichester commented 10 years ago

Hi, This is a specific detail question for Tony. Will all CHEMBL IDs be mapped to ChemSpider?

antonisloizou commented 10 years ago

I looked a bit further into the issue regarding OPS2603 and OPS2598. The cache has data for OPS2598 and does not for OPS2603 . The 2 are mapped to each other under the "ChemistryTautomer" lens (but not default).

Thus, compound information with OPS2603 and _lens=ChemistryTautomer should work. It does not, due to a separate issue: the API doesn't make an IMS request if the input URI matches the expected pattern for a particular dataset (in this case the input URI matches the OCRS pattern).

Changing this also requires also a change in the IMS, as self mappings are not currently returned. If we always ask the IMS regardless of the input URI pattern, creates the inverse issue: we would return results for OPS2603&_lens=ChemistryTautomer but not for OPS2598&_lens=ChemistryTautomer.

I've spoken to Christian , and he's agreed to do this for 1.4 . Please dial me in to the meeting this afternoon if you would like more details.

antonisloizou commented 10 years ago

The required changes have been made both to the API and IMS code (thanks @Christian-B ) We now have the following situation :

OPS2598 + Default lens returns data http://ops2.few.vu.nl/compound?uri=http%3A%2F%2Fops.rsc.org%2FOPS2598
OPS2603 + Chemistry tautomer lens returns data http://ops2.few.vu.nl/compound?uri=http%3A%2F%2Fops.rsc.org%2FOPS2603&_lens=ChemistryTautomer
OPS2598 + Chemistry tautomer lens returns data http://ops2.few.vu.nl/compound?uri=http%3A%2F%2Fops.rsc.org%2FOPS2598&_lens=ChemistryTautomer
OPS2603 + Default lens = Not Found http://ops2.few.vu.nl/compound?uri=http%3A%2F%2Fops.rsc.org%2FOPS2603

If we also want the last one to return data, we must then at least add the justification : http://purl.obolibrary.org/obo#is_tautomer_of to the default lens.

We'll deploy the API changes to beta.openphacts.org as a hotfix for 1.4.0 when the 1.4 IMS is deployed.

StefanSenger commented 10 years ago

Just so that this is captured: Here are the URIs from the JIRA ticket WPFOUR-57 for which the Compound Information API call failed:

leeharland commented 10 years ago

making this critical for the 1.4 release and have added IMS as a tag - action is with daniela to investigate confirmed, many uris still returning nothing on compound info e.g. http://ops.rsc.org/OPS1873944 http://ops.rsc.org/OPS511416 http://ops.rsc.org/OPS1792444

ChristineChichester commented 10 years ago

These 3 : http://ops.rsc.org/OPS1873944 http://ops.rsc.org/OPS511416 http://ops.rsc.org/OPS1792444 have no ChemSpider mapping and no CW mapping and therefore nothing will be returned from CmpdInfo

StefanSenger commented 10 years ago

Just adding this comment so that it's easier for me ( @StefanSenger ) to watch this issue.

antonisloizou commented 10 years ago

OK - so now a CW mapping is no longer required to return data in compound information (and batch). The situation regarding the 3 URIs above is as follows:

http://ops.rsc.org/OPS511416: CRS properties exist, but no CW mapping. Now returns results with default lens: http://ops2.few.vu.nl/compound?uri=http%3A%2F%2Fops.rsc.org%2FOPS511416
http://ops.rsc.org/OPS1873944: No CRS properties and no CW mapping. However, it seems it has 2 parents (OPS90659 and OPS948931), both of which have properties and CW mappings. Thus, the default lens gives a 404 , but results are returned using the ChemistryChildParent lens: http://ops2.few.vu.nl/compound?uri=http%3A%2F%2Fops.rsc.org%2FOPS1873944&_lens=ChemistryChildParent
http://ops.rsc.org/OPS1792444: No CRS properties and no CW mapping as above, this time only one parent (with OCRS properties and CW mapping) exists. Results are again given if the ChemistryChildParent lens is used: http://ops2.few.vu.nl/compound?uri=http%3A%2F%2Fops.rsc.org%2FOPS1792444&_lens=ChemistryChildParent

Hotfix will be pushed to beta.openphacts.org ASAP

Chris-Evelo commented 10 years ago

The middle one I don’t really understand:

http://ops.rsc.org/OPS1873944: No CRS properties and no CW mapping. However, it seems it has 2 parents (OPS90659 and OPS948931), both of which have properties and CW mappings. Thus, the default lens gives a 404 , but results are returned using the ChemistryChildParent lens: http://ops2.few.vu.nl/compound?uri=http%3A%2F%2Fops.rsc.org%2FOPS1873944&_lens=ChemistryChildParent

It seems the compound is a sulphate salt and one of the parents is the sulphate anion? If this is the cause for the problem why don’t we run into that same problem for salts much more often?

ChristineChichester commented 10 years ago

HI Chris, this isn't a problem with all salts. For instance, http://ops.rsc.org/OPS1861301 has 2 parents OPS72204 and OPS1794066 too. I have sent a mail to Tony to see if he has any insight why this http://ops.rsc.org/OPS1873944 specific compound doesnt have any properties

leeharland commented 10 years ago

this is the subject of a new plan to deal with compounds we will outline in the TTF -

ChristineChichester commented 9 years ago

Testing whether setting the option to return only non-virtual chemicals is a possible solution

Chemical Structure Search: Similarity http://ops.rsc.org/api/v1/JSON.ashx?op=SimilaritySearch&CSCSearchScopeOptions.RealOnly=true&searchOptions.Molecule={searchOptions.Molecule}

Chemical Structure Search: Substructure http://ops.rsc.org/api/v1/JSON.ashx?op=SubStructureSearch&CSCSearchScopeOptions.RealOnly=true&searchOptions.Molecule={searchOptions.Molecule}

Chemical Structure Search: Exact http://ops.rsc.org/api/v1/JSON.ashx?op=ExactStructureSearch&CSCSearchScopeOptions.RealOnly=true&searchOptions.Molecule={searchOptions.Molecule}

Also see https://github.com/openphacts/GLOBAL/issues/198

ChristineChichester commented 9 years ago

It appears that the chemistry search external calls have changed. This issue of searching with CCCc1c2c(c(=O)[nH]c(n2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)C)n(n1)C can not be reproduced to give the list of 118 compounds. This smiles only returns 6 cpmds on 1.3, 1.4. and develop. This (CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C) smiles does not work from our API call to chemspider (500 error) but it does work on the chemspider site via conversion to the smiles noted above

openphacts / GLOBAL

Compound Information API call: No information (e.g. SMILES) returned for some compounds with Open PHACTS URI #20