☆18Jul 30, 2024Updated 2 years ago
Alternatives and similar repositories for small-mol-gen
Users that are interested in small-mol-gen are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆21May 28, 2025Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- ☆57Jan 15, 2026Updated 7 months ago
- ☆14May 15, 2024Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆30Jun 30, 2025Updated 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.
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Updated this week
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- ☆15Aug 8, 2025Updated last year
- ☆21Dec 5, 2024Updated last year
- ☆17Dec 25, 2025Updated 8 months ago
- Machine Learning model for molecular micro-pKa prediction☆52Sep 28, 2024Updated last year
- ☆17Jul 7, 2024Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 11 months ago
- ☆40Feb 20, 2026Updated 6 months ago
- 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.
- ☆14Jan 30, 2025Updated last year
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆58Oct 7, 2025Updated 10 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- ☆60May 9, 2025Updated last year
- CPSign - an open source modeling software made for QSAR, written in Java☆15Aug 17, 2024Updated 2 years ago
- ☆20Nov 12, 2024Updated last year
- Kinase-focused fragment library☆69Jun 3, 2026Updated 3 months ago
- ☆42Jun 3, 2025Updated last year
- ☆18Apr 24, 2025Updated last year
- 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.
- ☆78Aug 3, 2023Updated 3 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated 2 years ago
- The Polaris datasets and benchmarks recipes☆15May 26, 2025Updated last year
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Aug 20, 2021Updated 5 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆24Oct 2, 2024Updated last year
- Examples of MolScore implementations☆12May 30, 2024Updated 2 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆19Jun 3, 2025Updated last year
- 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.
- ☆27May 15, 2019Updated 7 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson.☆19Jun 26, 2026Updated 2 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 8 months ago
- ☆66Nov 28, 2023Updated 2 years ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆128Updated this week
- High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)☆17May 3, 2023Updated 3 years ago
- ☆149Jul 14, 2026Updated last month