The purpose of this role is to release a fixed set of packages to machines.

A tool to render mol and sdf files to OpenSCAD !!! Migrated to Codeberg 🏔️ !!!

data center as code, data center as compliance, molecule, tox

Ansible role to install Jenkins

Example streamlit app for molecules standardization task

Generate a molecular junction (electrode-molecule-electrode) with FCC111 gold electrodes.

Data Challenge - Kernel methods

This repo implements many methods to retrieve molecules that are similar to a target molecule from a large molecule corpus.

Cookiecutter templates for Ansible Molecule

Low-energy Latent Space Search Workflow.

A parser and editor for SHELXL files.

[Nature Machine Intelligence 2023] Knowledge Graph-enhanced Molecular Contrastive Learning with Functional Prompt

Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.

Basic CentOS Configuration.

Ansible role to install InfluxDB

An Ansible Role that manages Hetzner Robot Keys

sample code for ansible role repository

This project predict basic molecule's properties, from its fingerprint features, using machine learning

A cookiecutter template for bootstrapping DAG-OS ansible roles.

A really simple and minimalist molecule example.