rdkit / rdkitLinks
The official sources for the RDKit library
☆3,072Updated this week
Alternatives and similar repositories for rdkit
Users that are interested in rdkit are comparing it to the libraries listed below
Sorting:
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,226Updated 6 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,103Updated last month
- Practical Cheminformatics Tutorials☆1,080Updated last week
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆676Updated 2 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆925Updated last year
- A curated list of Python packages related to chemistry☆1,279Updated 11 months ago
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,217Updated 3 weeks ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆722Updated last year
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆912Updated last week
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆797Updated 4 months ago
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,154Updated 2 months ago
- Python wrapper for the PubChem PUG REST API.☆459Updated 2 weeks ago
- A curated list of Cheminformatics libraries and software.☆776Updated last year
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,459Updated 2 weeks ago
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,083Updated last year
- Python package for graph neural networks in chemistry and biology☆771Updated last year
- Official Python client for accessing ChEMBL API☆419Updated 7 months ago
- a molecular descriptor calculator☆432Updated last year
- Jupyter widget to interactively view molecular structures and trajectories☆891Updated 3 months ago
- A tool for retrosynthetic planning☆724Updated 2 months ago
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,674Updated this week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆869Updated 2 weeks ago
- A deep learning framework for molecular docking☆771Updated last month
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,087Updated 2 weeks ago
- An open library for the analysis of molecular dynamics trajectories☆665Updated last week
- AutoDock Vina☆805Updated 2 months ago
- Open Drug Discovery Toolkit☆449Updated 2 years ago
- Semiempirical Extended Tight-Binding Program Package☆700Updated last month
- List of Molecular and Material design using Generative AI and Deep Learning☆864Updated this week
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆530Updated 2 years ago