Official implementation of SketchMol.
☆34Feb 14, 2025Updated last year
Alternatives and similar repositories for SketchMol-v1
Users that are interested in SketchMol-v1 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆13Oct 2, 2023Updated 3 years ago
- A universal structure-directed lead optimization☆80Jan 30, 2026Updated 8 months ago
- ☆44Mar 26, 2025Updated last year
- MD DaVis: A python package to analyze molecular dynamics trajectories of proteins☆17Jul 21, 2026Updated 2 months ago
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years 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.
- ☆18May 16, 2026Updated 5 months ago
- ☆23Nov 13, 2025Updated 11 months ago
- PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/artic…☆41Jan 26, 2026Updated 8 months ago
- benchmarking AI-powered docking methods from the perspective of virtual screening☆36Dec 26, 2024Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆19Apr 16, 2025Updated last year
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆22Apr 28, 2026Updated 5 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- ☆27Mar 20, 2026Updated 6 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆35May 10, 2025Updated last year
- ☆14Oct 9, 2024Updated 2 years ago
- A Molecular Video-derived Foundation Model for Scientific Drug Discovery (Nature Communications 2024)☆26Dec 24, 2024Updated last year
- An official implementation of "Directed Chemical Evolution via Navigating Molecular Encoding Space.", which is a foundational model to br…☆44Sep 17, 2026Updated last month
- ☆29Oct 7, 2024Updated 2 years ago
- ☆14May 18, 2025Updated last year
- Molecular Library Toolbox☆69Apr 27, 2026Updated 5 months ago
- ☆48Jul 13, 2025Updated last year
- NPGPT: Natural Product-Like Compound Generation with GPT-based Chemical Language Models☆15Sep 5, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated 2 years ago
- [PNAS 2025] Code of "Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design".☆39Jul 17, 2026Updated 3 months ago
- ☆16Sep 27, 2024Updated 2 years ago
- Codes developed for AI-assisted interactive experiment-learning evolution of fluorescent covalent organic frameworks☆19Jun 4, 2025Updated last year
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year
- ☆45Apr 10, 2025Updated last year
- ☆14May 15, 2024Updated 2 years ago
- ☆15May 29, 2024Updated 2 years ago
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆21May 22, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- Token-Mol 1.0：tokenized drug design with large language model☆67Jun 1, 2026Updated 4 months ago
- ☆68Mar 11, 2023Updated 3 years ago
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆40Sep 22, 2026Updated 3 weeks ago
- ☆40Feb 5, 2026Updated 8 months ago
- Heuristic energy-based cyclic peptide design☆16Feb 21, 2025Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆68Jul 2, 2024Updated 2 years ago