Option to save as InChIKey

[BarneyLabstep]

Is your feature request related to a problem? Please describe.

We want to save the InChIKey of molecules drawn to facilitate searching and indexing downstream.

Describe the solution you'd like

It would be nice to have the option of generating the InChIKey from the InChI or directly from the structure drawn

Describe alternatives you've considered

We could do the InChIKey generation on the server-side using epam's Indigo library but our server is in php and there are only C and Python APIs provided.

[AndreiMazol]

Dear @BarneyLabstep ,

we will discuss this enhancement with Indigo team and then will provide detailed answer about your request.

Best regards, Ketcher team

[AndreiMazol]

Dear @BarneyLabstep ,

your request will be implemented in scope of release 2.5.

Best regards, Ketcher team

[even1024]

Feature added https://github.com/epam/Indigo/pull/696

[BarneyLabstep]

Thanks!

When trying to use indigo-ketcher we bump into this CSP error https://github.com/epam/Indigo/issues/567

Is there any chance of exposing the method in the main ketcher API in the same way you have ketcher.getSMILES() and ketcher.getMolfile() so there would be ketcher.getInChI() and ketcher.getInChIKey()?

[AndreiMazol]

Hi @BarneyLabstep ,

JFYI Ketcher converters are based on indigo-ketcher package so CSP error will be reproduced in standalone mode too. If you plan to use standalone version of Ketcher it is necessary to wait for fixing the bug on back-end side.

[BarneyLabstep]

For some reason we don't seem to get the error when ketcher-standalone uses indigo-ketcher internally as a dependancy, only when we import the package directly.

[AndreiMazol]

Thank you for information. As I said before we plan to add required methods (ketcher.getInChI() and ketcher.getInChIKey()) as part of release 2.5 (it will be released in April)

[even1024]

For some reason we don't seem to get the error when ketcher-standalone uses indigo-ketcher internally as a dependancy, only when we import the package directly.

Could you provide details of which methods you call for standalone and WASM versions? Here we have a branch for the fix and test in .js which works fine:

https://github.com/epam/Indigo/blob/ketcher_inchi_key/api/wasm/indigo-ketcher/test.js#L404

[Mariia-Katkova]

Verified in Release 2.5

[ZhannaNovikova]

Verified as fixed on Release 2.5.0.