Recursion's molecular foundation model
☆66Jun 6, 2025Updated 8 months ago
Alternatives and similar repositories for mole_public
Users that are interested in mole_public are comparing it to the libraries listed below
Sorting:
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆15Feb 12, 2026Updated 2 weeks ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆27Dec 3, 2025Updated 2 months ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆112Updated this week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 2 years ago
- ☆55Apr 7, 2024Updated last year
- ☆92Aug 23, 2024Updated last year
- Molecular filtering for drug discovery.☆72May 19, 2025Updated 9 months ago
- ☆13Nov 26, 2024Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 11 months ago
- A Multi-Task Generative model for Structure-Based Drug Design☆60Updated this week
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆45Jan 10, 2024Updated 2 years ago
- Machine learning accelerated docking screens☆69Jan 20, 2025Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Dec 24, 2025Updated 2 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- ☆14Jul 5, 2022Updated 3 years ago
- MOPAC wrapper providing the PM6-ML correction☆21Jul 4, 2025Updated 7 months ago
- The Open Free Energy toolkit☆253Feb 23, 2026Updated last week
- ☆26Oct 31, 2022Updated 3 years ago
- ☆15Apr 14, 2023Updated 2 years ago
- Diffusion-based molecule conformer generation☆46Apr 22, 2024Updated last year
- ☆54May 9, 2025Updated 9 months ago
- ☆78Jun 22, 2024Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆21Apr 21, 2024Updated last year
- Molecular Out-Of-Distribution☆39Apr 16, 2025Updated 10 months ago
- Code Space of SynLlama☆44Dec 16, 2025Updated 2 months ago
- ☆16Dec 24, 2016Updated 9 years ago
- Fully automated high-throughput MD pipeline☆89Feb 13, 2026Updated 2 weeks ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆693Jan 21, 2026Updated last month
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Graphium: Scaling molecular GNNs to infinity.☆240May 6, 2025Updated 9 months ago
- ☆63Mar 16, 2025Updated 11 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆204Updated this week
- AI-powered Virtual Screening☆85Jun 23, 2023Updated 2 years ago
- Downloads USPTO patents and finds molecules related to keyword queries☆69Dec 8, 2023Updated 2 years ago
- Computer-aided synthesis planning☆47Updated this week
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 8 months ago