DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
☆130Mar 16, 2023Updated 3 years ago
Alternatives and similar repositories for DockStream
Users that are interested in DockStream are comparing it to the libraries listed below
Sorting:
- ☆28Mar 16, 2023Updated 3 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆94Aug 25, 2021Updated 4 years ago
- ☆371May 24, 2025Updated 9 months ago
- ☆174Apr 22, 2022Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 10 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆47Jan 17, 2024Updated 2 years ago
- A deep learning framework for molecular docking☆871Feb 26, 2026Updated 3 weeks ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆276Oct 30, 2023Updated 2 years ago
- ☆101Feb 24, 2025Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆481Mar 12, 2026Updated last week
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆46Jan 27, 2022Updated 4 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆159Feb 17, 2026Updated last month
- 3D ligand-based pharmacophore modeling☆53Jan 12, 2026Updated 2 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Mar 16, 2023Updated 3 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- ☆57Mar 14, 2024Updated 2 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated last month
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- ☆16Jan 5, 2021Updated 5 years ago
- Interface for AutoDock, molecule parameterization☆347Mar 6, 2026Updated 2 weeks ago
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 7 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆69Nov 20, 2023Updated 2 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,461May 2, 2025Updated 10 months ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Mar 10, 2026Updated last week
- A Euclidean diffusion model for structure-based drug design.☆491Jun 25, 2025Updated 8 months ago
- Uni-Dock: a GPU-accelerated molecular docking program☆282Dec 15, 2025Updated 3 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Jul 23, 2023Updated 2 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆709Jan 21, 2026Updated 2 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- ☆20Nov 12, 2024Updated last year
- AutoDock Vina☆941Feb 25, 2026Updated 3 weeks ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- ☆14Dec 29, 2022Updated 3 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆24Feb 9, 2022Updated 4 years ago
- ☆17Nov 14, 2022Updated 3 years ago