molselector 1.2.0

A web app to quickly triage molecule files.

MolSelector

MolSelector is a lightweight web app for triaging molecular structures (.xyz, .mol, .mol2). Point the app at a folder of files, explore each molecule in an interactive 3D viewer powered by 3Dmol.js, and rapidly tag it as accept or decline. Decisions are written to selection_results.csv in the chosen folder so they can be versioned or analyzed later.

Requirements

• Python 3.12+
• A modern browser with WebGL support (Chrome, Firefox, Safari, Edge)

Installation

pip install molselector

Running the app

Start a local server with the built-in CLI:

molselector launch

Open your browser to http://127.0.0.1:8000 and MolSelector will be ready. The CLI exposes options such as --host, --port, and --log-level; use molselector launch --help to view them. You can still start the app manually with uvicorn molselector.app:app if you prefer.

To preload a folder of molecules (skipping the manual selection step), supply the --xyz-folder option:

molselector launch --xyz-folder /path/to/molecules

Usage

Keyboard shortcuts

• Enter, A, or →: accept the current molecule
• D or ←: decline the current molecule
• Backspace, B, or ↑: go back to the previous molecule

Output format

The CSV file (selection_results.csv) contains three columns:

column	description
file	Relative path to the molecule inside the selected folder
decision	Either accept or decline
timestamp	UTC timestamp recorded at the decision moment

License

MIT License

Copyright (c) 2025 Nicholas Hadler

Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.