Simple search for SMILES or InChI on http://ops.rsc.org/ possible?

[danidi]

On http://ops.rsc.org/ the interface suggests that the user can search for names of the molecule, as well as for SMILES and InChIs in the simple search. However, the given examples (and any other I tried) of SMILES or InChI don't find a molecule.

[karapetk]

I confirm this. Assigned to Alex. One can do strict structure search using smiles converter, e.g.

C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O

It finds OPS1787041. Howeveer, simple search using same smiles is not finding it.

[karapetk]

@valt

[karapetk]

We were planning this for next big OPS update.

As far as I know a search via interface of ops.rsc.org was not "must". If it is "must" then we need to plan and prioritize that.

@valt Want to comment?

[danidi]

I'm not aware on what is a "must" here. It's just that the interface suggests that you can perform these types of searches. On principle removing the SMILES and InChI examples from the start page would be a possible intermediate solution.

[karapetk]

Adding @leeharland

[karapetk]

My understanding is that web interface of ops.rsc.org is for internal testing and OPS users access the data via services only. Perhaps I am wrong?

[leeharland]

yes, the web access for ops.rsc.org is not for general user use. I think danielas point is that at present its confusing given whats on the page so we should clairfy that but enabling this here is not a priority

[danidi]

The users will get the link to the ops compound from the API. If they click on the Open PHACTS logo or remove the compound part from the link, they will find the starting page.

[leeharland]

good point. I think we should actually change the home page to a static "about" info page with no search functionality. then move the current page to something like /admin.html to still allow us to play. what do people think?

[danidi]

I'm fine with that. Structure search can be performed with the Open PHACTS API (disregarding some open issues now). With the Explorer we also have a gui for that.

[valt]

We should close ops.rsc.org for the general use at all. UI was never a part of our deliverables and was provided as a bonus feature for testing purposes only. If it's confusing we can close access to the website from all IP addresses but OPS API.

[pgroth]

This would be a bad idea, unless we have substitute compound pages. This is critical for end users especially when testing the system

On Oct 4, 2014, at 00:03, valt notifications@github.com wrote:

We should close ops.rsc.org for the general use at all. UI was never a part of our deliverables and was provided as a bonus feature for testing purposes only. If it's confusing we can close access to the website from all IP addresses but OPS API.

— Reply to this email directly or view it on GitHub.

[valt]

https://rsc-solutions.atlassian.net/browse/OPS-123

[pshenichnov-rsc]

Simple search through JSON.ashx by SMILES: http://ops2.rsc.org/ops/JSON.ashx?op=SimpleSearch&searchOptions.QueryText=C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O get search results: http://ops2.rsc.org/ops/JSON.ashx?op=GetSearchResult&rid=40f9df9c-3a40-46ca-9f69-40d4930c448b returns [1787041]

Simple search by InChIKey: http://ops2.rsc.org/ops/JSON.ashx?op=SimpleSearch&searchOptions.QueryText=GZCGUPFRVQAUEE-SLPGGIOYSA-N http://ops2.rsc.org/ops/JSON.ashx?op=GetSearchResult&rid=af2c7b69-c7f0-4526-b903-00aa6dc2d870 returns [1787041]

[danidi]

The search from the interface of ops.rsc.org is now possible.