Providing an OCaml interface to RDKit

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, ,
1

Hello.

An open-source project idea.
Currently, there is a javascript interface to rdkit:

RDKit is the leading open-source library for chemoinformatics and computational chemistry.
CF.
https://rdkit.org/
and
https://www.rdkit.org/docs/index.html

I think an OCaml interface would be pretty useful.

If someone is interested, let me know.
Maybe we could apply to GSoC next year.
I could mentor this project and code review for it.

I suspect the way to go would be to provide bindings to the mini rdkit C library
that the javascript bindings are targeting.

A second step would be to provide a high-level OCaml interface w/ nice
organization of modules and strong functional programing flavor.

Regards,
Francois.

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2

Maybe @scemama might be interested or know some people who would be interested into contributing

3

Hi!
it is a bit too far away from my research topic (benzene is for me a large molecule!).
But I found that people have started to make a rust interface: GitHub - rdkit-rs/rdkit: RDKit Made Idiomatic for Rust
It could be useful to see how that have done it.