manufac-analytics / inchi

InChI for NodeJS/TypeScript
https://manufac-analytics.github.io/inchi/
MIT License
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Port InCHI functions #8

Open maneetgoyal opened 3 years ago

maneetgoyal commented 3 years ago

API Porting Status

We are slowly working towards exposing all the InCHI functions. PRs welcome.

A. Generation of InChI from structure

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

maneetgoyal commented 3 years ago

How to port the functions?

maneetgoyal commented 3 years ago
maneetgoyal commented 3 years ago
maneetgoyal commented 3 years ago

@qur786 In the first phase, try to port the following functions only:

D. Restoring structure from InChI or AuxInfo

maneetgoyal commented 3 years ago

@qur786 Please make the necessary updates now as mentioned during the morning call.

qur786 commented 3 years ago

@qur786 Please make the necessary updates now as mentioned during the morning call.

working on it sir

maneetgoyal commented 3 years ago

@qur786 Update the task list in the above comment (https://github.com/manufac-analytics/inchi/issues/8#issue-912617166) also as mentioned earlier.

qur786 commented 3 years ago

@qur786 Update the task list in the above comment (#8 (comment)) also as mentioned earlier.

done sir

maneetgoyal commented 3 years ago

@qur786 Here's the next batch of functions that should be ported in Milestone 2


A. Generation of InChI from structure