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asciimol's Introduction

asciiMOL

PyPI version

Screenshots

A basic molecule viewer written in Python, using the ncurses library. Works on any compatible terminal (even on Windows using windows-curses).

Features:

  • Opening default cartesian .xyz files
  • Orthographic view
  • Navigation
  • Zoom, Rotation, Auto-Rotation
  • Bond detection and display
  • Support for simple .xyz trajectories
  • Optional integration of ASE and RDKit pypi packages for more formats and SMILES

Installation

pip install asciimol

(Note: pip will install a run script in $HOME/.local/bin/ if you do not install with root permissions, so make sure this directory is part of your $PATH.)

You can also run

pip install asciimol[formats,smiles]

to automatically install ASE for formats and RDKit for smiles.

asciimol's People

Contributors

dewberryants avatar kuelumbus avatar whitead avatar

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asciimol's Issues

Possible new feature: the autorotation tool

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?

rdkit-pypi dependency

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.

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