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Port "Generation of InChI from structure" via api.ts #25

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maneetgoyal opened this issue Aug 26, 2021 · 5 comments
Open
9 tasks

Port "Generation of InChI from structure" via api.ts #25

maneetgoyal opened this issue Aug 26, 2021 · 5 comments
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enhancement New feature or request
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@maneetgoyal
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A. Generation of InChI from structure

  • GetINCHI | int INCHI_DECL GetINCHI(inchi_Input *inp, inchi_Output *out)
  • GetINCHIEx
  • FreeINCHI
  • Free_inchi_Input
  • Get_inchi_Input_FromAuxInfo
  • GetStdINCHI
  • FreeStdINCHI
  • Free_std_inchi_Input
  • Get_std_inchi_Input_FromAuxInfo
@maneetgoyal maneetgoyal added the enhancement New feature or request label Aug 26, 2021
@maneetgoyal maneetgoyal added this to the Upgrade 2.0 milestone Aug 26, 2021
@maneetgoyal
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maneetgoyal commented Aug 26, 2021

How to port the functions?

  • This InCHI API manual can help in determining the function signature: InChI_API_Reference.pdf
  • The input/output types of the function signatures are already ported.
  • Simply functions need to be ported now. This tutorial can teach you all that is needed.
  • These ported functions reside in ffis.ts.
  • Wrap the functions such that end users don't need to worry about ref/ref-napi and expose them via src/api.ts.
  • Add appropriate unit tests in headers.test.ts if needed.
  • Add appropriate unit tests in ffis.test.ts and api.test.ts.
  • Expose src/api.ts functions via server.ts as well. (Via Expose all functions in api.ts via server.ts also #26)
  • Add JSDOc comments for the functions added to src/api.ts to showcase how to use them. (Via Add JSDoc comments for all api.ts functions to showcase their example usage #27)
  • Test the server.ts functions using Postman.

@maneetgoyal maneetgoyal modified the milestones: Upgrade 2.0, Upgrade 3.0 Aug 29, 2021
qur786 added a commit that referenced this issue Sep 3, 2021
…f-InChI-from-structure

Port Generation of INCHI from structure
@maneetgoyal
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@qur786 Let's try to wind it up by the milestone deadline. Want to focus fully on this before any app related work.

@maneetgoyal
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Also the update checkboxes in:

After this issue is impemented.

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qur786 commented Sep 3, 2021

@qur786 Let's try to wind it up by the milestone deadline. Want to focus fully on this before any app related work.

ok sir , so I should I ignore the test cases for now and add more ffis test cases for other functions and keep on working on wrapping function in api.ts?

@maneetgoyal
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maneetgoyal commented Sep 3, 2021

Add the test cases for the above functions only. Whatever is not working, point them out in the PR. I'll try to pull the PR and try to debug alongside.


Keep updating #25 (comment) as we make progress.

maneetgoyal added a commit that referenced this issue Sep 29, 2021
…f-InChI-from-structure

Add ffi test cases
saikat-samanta added a commit that referenced this issue Oct 21, 2021
…o qur786/#25-Port-GetINCHI-function-through-api
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