OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
☆739Nov 26, 2023Updated 2 years ago
Alternatives and similar repositories for OpenChem
Users that are interested in OpenChem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Deep Reinforcement Learning for de-novo Drug Design☆367Dec 8, 2021Updated 4 years ago
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,601Mar 2, 2026Updated 3 weeks ago
- Benchmarks for generative chemistry☆504Feb 11, 2024Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,291Feb 24, 2026Updated 3 weeks ago
- Open Drug Discovery Toolkit☆462Dec 13, 2022Updated 3 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆959Jul 8, 2024Updated last year
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆172Dec 6, 2025Updated 3 months ago
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆690Apr 20, 2023Updated 2 years ago
- A deep learning framework for molecular docking☆876Feb 26, 2026Updated 3 weeks ago
- MoleculeKit: Your favorite molecule manipulation kit☆236Mar 11, 2026Updated last week
- A curated list of Cheminformatics libraries and software.☆843Mar 15, 2024Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆277Oct 26, 2024Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆481Mar 12, 2026Updated last week
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,136Jun 10, 2024Updated last year
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆541Mar 4, 2026Updated 2 weeks ago
- A curated list of Python packages related to chemistry☆1,367Sep 21, 2025Updated 6 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆973Mar 16, 2026Updated last week
- Molecular Processing Made Easy.☆532Jun 10, 2024Updated last year
- ☆371May 24, 2025Updated 9 months ago
- Deep generative models of 3D grids for structure-based drug discovery☆235Mar 10, 2023Updated 3 years ago
- The official sources for the RDKit library☆3,340Mar 14, 2026Updated last week
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆836May 17, 2025Updated 10 months ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- Python package for graph neural networks in chemistry and biology☆795Nov 1, 2023Updated 2 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- A powerful and flexible machine learning platform for drug discovery☆1,571Aug 12, 2024Updated last year
- ☆49Oct 8, 2020Updated 5 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆334Jul 20, 2021Updated 4 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆189Dec 5, 2025Updated 3 months ago
- Molecule Validation and Standardization☆183Apr 16, 2020Updated 5 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆227Jan 20, 2026Updated 2 months ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆552Mar 24, 2023Updated 2 years ago
- Explainer for black box models that predict molecule properties☆348May 8, 2025Updated 10 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- Working with molecular structures in pandas DataFrames☆752Aug 1, 2024Updated last year
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,218Jul 13, 2025Updated 8 months ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆691Jan 7, 2026Updated 2 months ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆488Oct 27, 2024Updated last year
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 2 years ago