dewberryants / asciimol Goto Github PK

Really cool project! Shared it with some friends on Twitter and thought you'd like to see the very positive response.

asciiMol is a really cool project, but the dependency on rdkit-pypi is quite limiting imho. There are other and arguably better ways to install RDKit, including the conda package manager. In the spirit of a terminal program, I think it would make more sense to have xyz generation from smiles as a separate first step, for example

gen_xyz_from_smiles "CCCC" > butane.xyz
asciimol butane.xyz

Anyway, if you want to keep it, I think the best thing is to make rdkit-pypi an optional dependency. It is anyway imported only within the function read_smiles.

Hello!

This is a very cool project! Although I'm missing one feature that would be useful: the autorotation tool that would allow for the continuous rotation of a molecule. Is it possible to add it in the future?