Recently, I released a bunch of code for some Molecular Mechanics
calculations in OCaml.
This is pretty much at the beta stage for the moment.
Maybe in the future I will create a proper library to encapsulate
the Mol and Mol2 modules in there; they allow to perform
some operations on small molecules.
For those interested, there is a partial implementation of the Universal Force Field (UFF)
in there; only the part concerning non-bonded interactions.
Regards,
Francois.
Hello Francois,
Thank you for released this code. I don’t know much about the details of molecular calculations. I was working sometime ago in Molecular Dynamics in Statistical Physics so I enjoy about libraries of this field programmed in OCaml.
I am one of those who are interested in learning about best practices in scientific programming in OCaml. In your gtihub repository there is some documentation in the folder doc. However, it might be useful some additional background (maybe in the README) to orientate in how to use the library/code, or info about possible external dependencies (the repository has python code).
Thanks!
All dependencies are supposed to be listed in the opam file.
The Mol and Mol2 modules have operations to manipulate molecules in 3D.
That’s not much, but it might be useful for some structural bioinformatics tasks.