☆136Nov 6, 2022Updated 3 years ago
Alternatives and similar repositories for DeLinker
Users that are interested in DeLinker are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 2022Updated 4 years ago
- ☆58Mar 14, 2024Updated 2 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 3 years ago
- ☆38Jan 8, 2021Updated 5 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆92Sep 2, 2025Updated 8 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆373May 24, 2025Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- ☆101Feb 24, 2025Updated last year
- ☆14Jan 11, 2022Updated 4 years ago
- source code for deppHop☆35Aug 19, 2022Updated 3 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆387Apr 17, 2024Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 5 years ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 7 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 4 years ago
- ☆42Nov 10, 2020Updated 5 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- AI-powered Virtual Screening☆89Jun 23, 2023Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆207May 12, 2026Updated last week
- ☆39Feb 5, 2024Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆285Jan 25, 2026Updated 3 months ago
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago
- A deep learning framework for molecular docking☆918Feb 26, 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.
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆81Jul 17, 2023Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆504Jun 25, 2025Updated 10 months ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 6 months ago
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 6 years ago
- ☆77Sep 19, 2022Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆114May 8, 2025Updated last year
- Molecule Validation and Standardization☆183Apr 16, 2020Updated 6 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years 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.
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆69Nov 13, 2022Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆495May 16, 2026Updated last week
- Kinase-focused fragment library☆69Jan 28, 2026Updated 3 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆51Sep 3, 2020Updated 5 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- Software package for computer aided synthesis planning☆263Nov 27, 2023Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Jun 22, 2023Updated 2 years ago