DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
☆129Mar 16, 2023Updated 2 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 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆93Aug 25, 2021Updated 4 years ago
- ☆369May 24, 2025Updated 9 months ago
- ☆174Apr 22, 2022Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 9 months ago
- 3D ligand-based pharmacophore modeling☆53Jan 12, 2026Updated last month
- A script to run structural alerts using the RDKit and ChEMBL☆157Feb 17, 2026Updated last week
- Interaction Fingerprints for protein-ligand complexes and more☆477Updated this week
- ☆101Feb 24, 2025Updated last year
- A deep learning framework for molecular docking☆860Dec 23, 2025Updated 2 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years 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
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Jan 27, 2022Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Mar 16, 2023Updated 2 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- ☆57Mar 14, 2024Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆46Jan 17, 2024Updated 2 years ago
- ☆20Nov 12, 2024Updated last year
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 6 months ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 5 months ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 2 weeks ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Jul 23, 2023Updated 2 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 7 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- ☆16Jan 5, 2021Updated 5 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- Interface for AutoDock, molecule parameterization☆338Feb 20, 2026Updated last week
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆72Aug 23, 2022Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Mar 11, 2024Updated last year
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- ☆76Sep 19, 2022Updated 3 years ago
- Software package for computer aided synthesis planning☆250Nov 27, 2023Updated 2 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago