Metadata-Version: 2.4
Name: molgrep
Version: 0.1.1
Summary: a grep for molecules: simple substructure search CLI
Project-URL: source, https://github.com/i-tub/molgrep
Author-email: Ivan Tubert-Brohman <ivan.tubert@gmail.com>
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.11
Requires-Dist: molcat>=0.3.0
Requires-Dist: rdkit
Description-Content-Type: text/markdown

## molgrep - a grep for molecules

Find molecules matching a SMARTS. Results may be shown as text, as images, or
written to structure files.

This script is a thin CLI wrapper around RDKit functionality for substructure
searching, to make it easy to do substructure searches from the command line.

Note: showing images requires a terminal supporting the graphics protocol used
by kitty, Ghostty and iTerm2, among others.

![Screenshot of terminal showing molgrep search for CF](https://raw.githubusercontent.com/i-tub/molgrep/master/molgrep.png)

