Resources, Code, and Other things I use to teach Cheminformatics.
☆181Dec 7, 2024Updated last year
Alternatives and similar repositories for Cheminformatics-Teaching-Material
Users that are interested in Cheminformatics-Teaching-Material are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated 11 months ago
- Practical Cheminformatics Tutorials☆1,328Aug 22, 2026Updated last month
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,081Sep 1, 2026Updated last month
- ☆38Feb 14, 2022Updated 4 years ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆169Sep 9, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆126Feb 4, 2026Updated 8 months ago
- EPFL CH-457 "AI for chemistry"☆294Apr 3, 2026Updated 6 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆230Sep 18, 2026Updated 3 weeks ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Sep 4, 2026Updated last month
- Creating machine learning algorithms from scratch☆19Apr 15, 2025Updated last year
- Example implementations of common machine learning projects in chemistry.☆185Feb 17, 2026Updated 7 months ago
- Library for processing molecules and reactions in python way☆55Sep 28, 2026Updated 2 weeks ago
- Cheminformatic extension for SQLAlchemy☆18Aug 9, 2026Updated 2 months ago
- ☆10Jul 30, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Fast Molecular Property Prediction with mordredcommunity☆61Dec 12, 2025Updated 10 months ago
- Mordred port in cpp☆59Aug 26, 2026Updated last month
- A Python package for calculating molecular features☆239Sep 2, 2026Updated last month
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Sep 1, 2026Updated last month
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years ago
- ☆40Feb 20, 2026Updated 7 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆102Sep 16, 2026Updated 3 weeks ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- molfeat - the hub for all your molecular featurizers☆233Oct 1, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Implementations of different GNNs from scratch for chemists☆182Sep 2, 2026Updated last month
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆16Jan 25, 2024Updated 2 years ago
- A python package for chemical space visualization.☆155Aug 20, 2026Updated last month
- 3D molecular structure generation for MD simulation☆10May 7, 2026Updated 5 months ago
- A Knowledge Graph of Common Chemical Names to their Molecular Definition☆173Jan 24, 2025Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆52Mar 11, 2024Updated 2 years ago
- ☆16Sep 7, 2023Updated 3 years ago
- ai_in_chemistry_workshop☆81Sep 16, 2024Updated 2 years ago
- ☆18Sep 16, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Auto3D generates low-energy conformers from SMILES/SDF☆198Updated this week
- ☆26Jul 23, 2024Updated 2 years ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆19Jul 11, 2024Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 5 months ago
- ☆17Feb 8, 2024Updated 2 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆124Aug 19, 2026Updated last month
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆181Mar 26, 2026Updated 6 months ago