A single model for all your molecular design tasks
☆178Sep 17, 2025Updated 8 months ago
Alternatives and similar repositories for safe
Users that are interested in safe are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Machine Learning dataset splitting for life sciences.☆37Jul 3, 2024Updated last year
- molfeat - the hub for all your molecular featurizers☆226May 27, 2025Updated 11 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆235Apr 21, 2026Updated last month
- Molecular filtering for drug discovery.☆73May 19, 2025Updated last year
- Molecular Processing Made Easy.☆534Jun 10, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Graphium: Scaling molecular GNNs to infinity.☆243May 6, 2025Updated last year
- LillyMol Public Code☆17Updated this week
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30May 13, 2026Updated last week
- Simple, lightweight package for genetic algorithms on molecules☆66Nov 3, 2024Updated last year
- A foundational package for molecular predictive modelling☆96Oct 16, 2024Updated last year
- Molecular Out-Of-Distribution☆41Apr 16, 2025Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆279Oct 26, 2024Updated last year
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆769May 3, 2026Updated 2 weeks ago
- Open-source tool for synthons-based library design.☆89Jan 8, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- BitBIRCH clustering algorithm☆127Oct 21, 2025Updated 7 months ago
- ☆16Jul 7, 2024Updated last year
- Codebase of paper "Structure Language Models for Protein Conformation Generation" (ICLR'25)☆79Feb 24, 2025Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆285Jan 25, 2026Updated 3 months ago
- Repository of Quantum Datasets Publicly Available☆64Jun 19, 2025Updated 11 months ago
- ☆99Aug 23, 2024Updated last year
- ☆39Jun 24, 2024Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆2,365Apr 24, 2026Updated 3 weeks ago
- CReM: chemically reasonable mutations framework☆267Mar 17, 2026Updated 2 months 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.
- ☆38Nov 27, 2024Updated last year
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆384Apr 17, 2024Updated 2 years ago
- A python package for chemical space visualization.☆152Apr 6, 2026Updated last month
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆843May 17, 2025Updated last year
- ☆102Jul 11, 2024Updated last year
- LillyMol Public Code☆135Aug 28, 2025Updated 8 months ago
- List of Molecular and Material design using Generative AI and Deep Learning☆939Updated this week
- lwreg is a lightweight registration system for chemical registration and data storage.☆88Feb 9, 2026Updated 3 months ago
- Chemprop benchmarking scripts and data for v1☆33Jun 4, 2024Updated last year
- 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.
- ☆21May 28, 2025Updated 11 months ago
- Explainer for black box models that predict molecule properties☆351Apr 1, 2026Updated last month
- ☆17Jul 30, 2024Updated last year
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- scikit-learn classes for molecular vectorization using RDKit☆201Nov 2, 2025Updated 6 months ago
- ☆290Jan 16, 2025Updated last year
- GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.☆375Sep 18, 2025Updated 8 months ago