Refined and extended version of ChemTS
☆122Jun 6, 2026Updated last week
Alternatives and similar repositories for ChemTSv2
Users that are interested in ChemTSv2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆29Updated this week
- Molecule Design using Monte Carlo Tree Search with Neural Rollout☆173Jan 25, 2019Updated 7 years ago
- DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization☆15Mar 17, 2025Updated last year
- ☆13Oct 9, 2024Updated last year
- ☆178Apr 22, 2022Updated 4 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.
- Source code and data files for manuscript titled "Pharmaceutical patent landscaping: A novel approach to understand patents from the drug…☆15Nov 27, 2023Updated 2 years ago
- Implementation of "Chemical Design with GPU-based Ising Machine"☆14Jul 11, 2023Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆240Apr 21, 2026Updated last month
- CReM: chemically reasonable mutations framework☆274Mar 17, 2026Updated 2 months ago
- ☆11Oct 1, 2021Updated 4 years ago
- molfeat - the hub for all your molecular featurizers☆228May 27, 2025Updated last year
- molecule design for fluorescence☆12Nov 22, 2021Updated 4 years ago
- Efficient phase diagram construction based on uncertainty sampling☆15Jul 26, 2022Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆787Jun 5, 2026Updated last week
- ☆374May 24, 2025Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- ☆23Mar 25, 2025Updated last year
- ☆24Mar 11, 2023Updated 3 years ago
- ☆42Mar 26, 2025Updated last year
- ☆44Apr 21, 2022Updated 4 years ago
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated last year
- ☆100Aug 23, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆134Aug 13, 2024Updated last year
- ☆13Apr 15, 2024Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆503May 19, 2026Updated 3 weeks ago
- ☆54Jan 17, 2026Updated 4 months ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆88Updated this week
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆61Mar 16, 2023Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 8 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆389Apr 17, 2024Updated 2 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Graph neural networks for molecular design.☆381Mar 11, 2023Updated 3 years ago
- benchmarking AI-powered docking methods from the perspective of virtual screening☆35Dec 26, 2024Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆97Aug 25, 2021Updated 4 years ago
- De Novo Drug Design with RNNs and Transformers☆185Feb 19, 2026Updated 3 months ago
- Graph variational encoders for drug engineering and potentiation☆32Jul 11, 2023Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆143Nov 10, 2025Updated 7 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago