Practical Cheminformatics Tutorials
☆1,245May 2, 2026Updated 2 weeks ago
Alternatives and similar repositories for practical_cheminformatics_tutorials
Users that are interested in practical_cheminformatics_tutorials are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Some useful RDKit functions☆228Apr 30, 2026Updated 2 weeks ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,002May 12, 2026Updated last week
- scikit-learn classes for molecular vectorization using RDKit☆201Nov 2, 2025Updated 6 months ago
- A curated list of Cheminformatics libraries and software.☆864Mar 15, 2024Updated 2 years ago
- Resources, Code, and Other things I use to teach Cheminformatics.☆180Dec 7, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Interaction Fingerprints for protein-ligand complexes and more☆495Updated this week
- Molecular Processing Made Easy.☆534Jun 10, 2024Updated last year
- A Python package for processing molecules with RDKit in scikit-learn☆220May 8, 2026Updated last week
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 9 months ago
- Practical Cheminformatics Blog Posts☆73Feb 10, 2026Updated 3 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆285Jan 25, 2026Updated 3 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆769May 3, 2026Updated 2 weeks ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆165Sep 9, 2025Updated 8 months ago
- RDKit related blog posts, notebooks, and data.☆154Jan 24, 2026Updated 3 months 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.
- ☆90Jan 29, 2022Updated 4 years ago
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 2 months ago
- Explainer for black box models that predict molecule properties☆351Apr 1, 2026Updated last month
- CReM: chemically reasonable mutations framework☆267Mar 17, 2026Updated 2 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆166Feb 17, 2026Updated 3 months ago
- ai_in_chemistry_workshop☆80Sep 16, 2024Updated last year
- Implementations of different GNNs from scratch for chemists☆169Updated this week
- ☆126Feb 4, 2026Updated 3 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,365Apr 24, 2026Updated 3 weeks ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆277Oct 30, 2023Updated 2 years ago
- Simple RDKit molecule editor GUI using PySide☆176May 3, 2026Updated 2 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆206May 12, 2026Updated last week
- Machine Learning in Drug Discovery Resources 2024☆260Apr 27, 2025Updated last year
- Facilitates searching, screening, and organizing large chemical databases☆175Mar 1, 2024Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆192Jan 22, 2026Updated 3 months ago
- A curated list of Python packages related to chemistry☆1,393Sep 21, 2025Updated 8 months ago
- Simple package for fast molecular similarity searches☆170Mar 11, 2026Updated 2 months ago
- Cloud-based molecular simulations for everyone☆488Jan 20, 2026Updated 4 months ago
- 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.
- Interface for AutoDock, molecule parameterization☆365Apr 24, 2026Updated 3 weeks ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆235Apr 21, 2026Updated 3 weeks ago
- A python package for chemical space visualization.☆152Apr 6, 2026Updated last month
- Interactive molecule viewer for 2D structures☆254Dec 27, 2025Updated 4 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆843May 17, 2025Updated last year
- pythonic interface to virtual screening software☆91Sep 4, 2025Updated 8 months ago
- molfeat - the hub for all your molecular featurizers☆226May 27, 2025Updated 11 months ago