代表性项目

MolOP

Molecule OPerator, a molecule information extraction and operation unit

Python ★ 7 Fork 1 更新 2026-09-21 · Demo

MolGR

Molecule Graph Reconstructor

Python ★ 2 Fork 1 更新 2026-09-05

rdkit-dof

RDKit molecule drawing with Depth of Field (DOF) effects.

Python ★ 5 Fork 0 更新 2026-08-12

qm9star_query

A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.

Jupyter Notebook ★ 14 Fork 3 更新 2025-06-27 · Demo

NNdioxide-asymMichael

Machine learning for Chiral N,N’-dioxide in Michael Additions

Jupyter Notebook ★ 3 Fork 1 更新 2025-11-11

spectrum_descriptor

spectrum descriptor is a tool to extract and re-encode information from spectral image or spectral curves.

Jupyter Notebook ★ 1 Fork 0 更新 2023-02-07