a grep for molecules: simple substructure search CLI
Project description
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.
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