rociomer / dl-chem-101Links
Example implementations of common machine learning projects in chemistry.
☆172Updated 11 months ago
Alternatives and similar repositories for dl-chem-101
Users that are interested in dl-chem-101 are comparing it to the libraries listed below
Sorting:
- ☆125Updated last year
- Implementations of different GNNs from scratch for chemists☆143Updated 2 weeks ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆150Updated this week
- Some useful RDKit functions☆198Updated last month
- scikit-learn classes for molecular vectorization using RDKit☆192Updated 2 months ago
- ai_in_chemistry_workshop☆77Updated 10 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆202Updated this week
- A python package for chemical space visualization.☆145Updated 7 months ago
- RDKit related blog posts, notebooks, and data.☆143Updated 2 weeks ago
- Resources, Code, and Other things I use to teach Cheminformatics.☆165Updated 8 months ago
- Python for chemoinformatics☆113Updated 4 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆196Updated 6 months ago
- OpenMM tutorial for the MSBS course☆172Updated this week
- An interoperable Python framework for biomolecular simulation.☆119Updated this week
- Force fields produced by the Open Force Field Initiative☆155Updated last month
- A Python package for calculating molecular features☆178Updated 3 months ago
- OpenMM plugin to define forces with neural networks☆201Updated 5 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆128Updated 11 months ago
- Explainer for black box models that predict molecule properties☆333Updated 3 months ago
- CReM: chemically reasonable mutations framework☆236Updated last month
- active learning for accelerated high-throughput virtual screening☆188Updated last year
- Enable cheminformatics and quantum chemistry☆75Updated last year
- add-on to plotly which show molecule images on mouseover!☆255Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆175Updated 2 months ago
- Simple RDKit molecule editor GUI using PySide☆156Updated 7 months ago
- EPFL CH-457 "AI for chemistry"☆197Updated 3 months ago
- Scoring of shape and ESP similarity with RDKit☆222Updated 4 months ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆82Updated 2 months ago
- Δ-QML for medicinal chemistry☆102Updated 3 months ago
- psi4+RDKit☆101Updated 2 months ago