Open cthoyt opened 2 years ago
steinbeck
commented
2 years ago Definitely worth thinking about, although calling the command line and reading stdout from python is pretty straightforward. I can see a python binding being useful for a library with lots of API functions, but a single command line call? ... Anyway, we'll push this to the wishlist :)
cthoyt
commented
2 years ago well having a function that takes in a formula and gives a list of, say, RDKit or CDK molecule objects back would be pretty great for integrating in other workflows. At a very superficial level this is possible to write as a third party to just do a system call and format in the right arguments, but this is the kind of hacky stuff that's been holding back computational sciences for a long time for various reasons
Most users of powerful, performant packages written in low level languages also want high-level bindings so they can write legible, reusable code. For example, RDKit is written in low level languages but exposes Python bindings. Providing this for surge, as well as distributing wheels on PyPI would make surge much more accessible (I'd posit most users don't want to run gcc before using your software)