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.
2 Likes
Maybe @scemama might be interested or know some people who would be interested into contributing
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.
Nearly two years later but has the needle moved on this at all? I currently have an OCaml project that will need to use RDKit. I was going to implement this as foreign function interfaces but a fully fledged OCaml library would be very nice.
I had the idea for this myself then I found this thread. Unfortunately, I won’t have time to develop this project myself at present, unless I move it along really slowly.