rdkit / rdkit
The official sources for the RDKit library
☆2,677Updated this week
Related projects ⓘ
Alternatives and complementary repositories for rdkit
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,086Updated 3 months ago
- A curated list of Python packages related to chemistry☆1,140Updated last month
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆636Updated last year
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆831Updated 4 months ago
- A curated list of Cheminformatics libraries and software.☆699Updated 8 months ago
- Practical Cheminformatics Tutorials☆827Updated this week
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,097Updated 2 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆785Updated 4 months ago
- a molecular descriptor calculator☆367Updated 9 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆1,792Updated this week
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆682Updated 3 months ago
- AutoDock Vina☆617Updated last week
- Python wrapper for the PubChem PUG REST API.☆397Updated 7 months ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆681Updated 11 months ago
- Jupyter widget to interactively view molecular structures and trajectories☆822Updated 2 months ago
- Molecular Processing Made Easy.☆470Updated 5 months ago
- Open Drug Discovery Toolkit☆419Updated last year
- The Chemistry Development Kit☆498Updated last week
- A tool for retrosynthetic planning☆596Updated 5 months ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆982Updated last week
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆493Updated last year
- Tutorials to learn how to work with the RDKit☆265Updated last year
- Universal cheminformatics toolkit, utilities and database search tools☆316Updated this week
- A Python Package for Protein Dynamics Analysis☆434Updated this week
- A deep learning framework for molecular docking☆632Updated last month
- Official Repository for the Uni-Mol Series Methods☆719Updated this week
- List of Molecular and Material design using Generative AI and Deep Learning☆679Updated this week
- Official Python client for accessing ChEMBL API☆379Updated 8 months ago
- Semiempirical Extended Tight-Binding Program Package☆590Updated last week
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆5,527Updated this week