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Scoring of shape and ESP similarity with RDKit

Jupyter Notebook 207 46 Updated Aug 20, 2023

Data from the COVID Moonshot project

HTML 19 10 Updated Nov 9, 2023

Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26…

Jupyter Notebook 112 25 Updated Aug 5, 2022

CLI utility for quickly interacting with the Codeforces API written in rust.

Rust 3 Updated Aug 3, 2021

automated reaction profile generation

Python 175 54 Updated Nov 7, 2024

A rust crate implementation of the Codeforces web API + testcase input fetcher.

Rust 1 Updated Mar 2, 2021

A tool for retrosynthetic planning

Python 603 136 Updated Dec 5, 2024

Graph Visualisation tool written in TS with Svelte.

TypeScript 36 2 Updated Sep 24, 2024
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