Lists (4)
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Sample-efficient Generative Molecular Design using Memory Manipulation
overview of datasets for ML in chemistry
Similarity pruning engine for conformational ensembles
Code and datasets for the validation of the ELECTRUM metal complex fingerprint.
A lightweight script to make vector images of molecules
Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks, and the other Python software. This textbook teaches a var…
An easy-to-use, flexible website template for labs. https://doi.org/10.5281/zenodo.17228741
This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
A graph-based workflow manager for computational chemistry pipelines
Practical Cheminformatics Tutorials
The source code that powers readthedocs.org
A small library for automatical adjustment of text position in matplotlib plots to minimize overlaps.
🎨🎨🎨 Collection of most color palettes in a single R package
QM/MM code maintained within the Harvey group at KU Leuven. It is mostly written in Fortran 90 and wrapped with some Python 3.
ConfRank - Enhancing conformer ranking using pairwise training
A tool to select a subset of most representative conformers from a large conformational ensemble.
Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
Code to support the paper: A. Fabrizio, K. R. Briling, and C. Corminboeuf, “SPAHM: the Spectrum of Approximated Hamiltonian Matrices representations”, Digital Discovery, 2022, 1, 286–294