Deep-learning models for Drug Discovery and Quantum Chemistry
☆16Aug 11, 2017Updated 9 years ago
Alternatives and similar repositories for deepchem
Users that are interested in deepchem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A sorted list of ML (mostly deep learning) papers relating to chemistry, biology, and drug discovery.☆14May 12, 2017Updated 9 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 3 years ago
- VoxelNet Implementation for Usage on Win and Linux Systems☆10Jul 9, 2019Updated 7 years ago
- Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1☆20Aug 20, 2021Updated 5 years ago
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 6 years 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.
- Analysis pipeline for quick ML analyses.☆11Oct 4, 2018Updated 7 years ago
- (backup fork since google code is going down)☆12Mar 12, 2015Updated 11 years ago
- R package for analysis of single-cell data using graphs☆11Jun 8, 2023Updated 3 years ago
- Notebooks which will provide a demo of Qgrid functionality☆20Jan 16, 2020Updated 6 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 6 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- Code to accompany my blog post "Dissecting the Hype With Cheminformatics"☆12Sep 22, 2019Updated 7 years ago
- bioscrape (Bio-circuit Stochastic Single-cell Reaction Analysis and Parameter Estimation)☆16Jan 9, 2021Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Udacity Deep Learning☆11Mar 11, 2016Updated 10 years ago
- BioPython/scikit-bio tutorial for EuroSciPy 2018☆13Aug 27, 2018Updated 8 years ago
- a diff tool for OWL 2 ontologies☆20Jul 5, 2017Updated 9 years ago
- ☆11Aug 3, 2023Updated 3 years ago
- Proof of concept open source Amazon Athena☆23Sep 5, 2017Updated 9 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 8 years ago
- D3 layout for a graph composed of adjacent lists of nodes☆17Sep 7, 2021Updated 5 years ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆115Oct 31, 2024Updated last year
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated 5 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- gromacs(Protein-Ligand Complex)☆11Sep 20, 2022Updated 4 years ago
- ☆53Feb 26, 2017Updated 9 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Apr 4, 2025Updated last year
- [NeurIPS 2023] "Understanding the Limitations of Deep Models for Molecular Property Prediction: Insights and Solutions"☆13Jan 26, 2024Updated 2 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- Python codebase for generating and exploring similarity-based kernels for machine learning☆18May 14, 2020Updated 6 years ago
- A collection of practical handson jupyter notebooks on bigdata/ml/dl/rl/cv/nlp/ds/scipy/viz-lib/various command lines☆17Oct 10, 2022Updated 3 years ago
- sample images, examples, and speed tests for trackpy☆23Jul 10, 2025Updated last year
- Pilosa Dev Kit - implementation tooling and use case examples are here!☆31Sep 27, 2022Updated 3 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆19Dec 27, 2017Updated 8 years ago
- Molecular Reinforcement Learning☆14Mar 29, 2023Updated 3 years ago
- random colab notebooks for biology☆26Aug 23, 2025Updated last year
- Chart to aid in understanding mutations and their location on a gene.☆22Oct 5, 2022Updated 3 years ago
- ☆17Apr 5, 2020Updated 6 years ago
- A fine-tuned version of ProteinMPNN for generating stable cyclic peptide sequences☆52Jun 30, 2026Updated 2 months ago
- ☆46Dec 30, 2025Updated 8 months ago