Open maneetgoyal opened 3 years ago
ffis.ts
.src/api.ts
.ffis.test.ts
and api.test.ts
.src/api.ts
functions via server.ts as well.src/api.ts
to showcase how to use them.server.js
as well.@qur786 In the first phase, try to port the following functions only:
D. Restoring structure from InChI or AuxInfo
@qur786 Please make the necessary updates now as mentioned during the morning call.
@qur786 Please make the necessary updates now as mentioned during the morning call.
working on it sir
@qur786 Update the task list in the above comment (https://github.com/manufac-analytics/inchi/issues/8#issue-912617166) also as mentioned earlier.
@qur786 Update the task list in the above comment (#8 (comment)) also as mentioned earlier.
done sir
@qur786 Here's the next batch of functions that should be ported in Milestone 2
A. Generation of InChI from structure
int INCHI_DECL GetINCHI(inchi_Input *inp, inchi_Output *out)
API Porting Status
We are slowly working towards exposing all the InCHI functions. PRs welcome.
A. Generation of InChI from structure
int INCHI_DECL GetINCHI(inchi_Input *inp, inchi_Output *out)
B. Generation of InChI from structure, step-by-step way
C. Generation of InChI directly from Molfile
D. Restoring structure from InChI or AuxInfo
E. InChIKey
F. Test and utlity procedures
G. Status Objects
H. Molecule Objects
I. InChI Builder Objects
J. InChIKey Builder Objects