Searching for structural similarities across billions of molecules in milliseconds
☆98Oct 28, 2025Updated 4 months ago
Alternatives and similar repositories for USearchMolecules
Users that are interested in USearchMolecules are comparing it to the libraries listed below
Sorting:
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated 2 weeks ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- Diffusion-based molecule conformer generation☆46Apr 22, 2024Updated last year
- Biological Relationships - Biorels data preparation infrastructure for biology and drug discovery☆15May 19, 2025Updated 9 months ago
- scikit-learn classes for molecular vectorization using RDKit☆202Nov 2, 2025Updated 4 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Jul 23, 2025Updated 7 months ago
- In process work on active learning tutorials☆10Feb 19, 2024Updated 2 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆15Feb 12, 2026Updated 3 weeks ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆79Nov 18, 2025Updated 3 months ago
- ☆13Nov 26, 2024Updated last year
- A python package for chemical space visualization.☆151Dec 17, 2024Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 11 months ago
- Tools for molecular Docking☆27Jul 24, 2025Updated 7 months ago
- View chemicals as graphs and perform operations on graphs for predictive chemistry☆27Jan 4, 2026Updated 2 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆225Jan 20, 2026Updated last month
- Simple package for fast molecular similarity searches☆164Feb 26, 2026Updated last week
- Store your chemical data in a single file!☆12May 7, 2025Updated 9 months ago
- MOPAC wrapper providing the PM6-ML correction☆21Jul 4, 2025Updated 8 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆17Jul 12, 2024Updated last year
- Practical Cheminformatics Tutorials☆1,190Feb 22, 2026Updated last week
- Fast Molecular Property Prediction with mordredcommunity☆57Dec 12, 2025Updated 2 months ago
- ☆18Sep 16, 2024Updated last year
- Molecular filtering for drug discovery.☆73May 19, 2025Updated 9 months ago
- Molecular Processing Made Easy.☆529Jun 10, 2024Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 4 months ago
- Exploring QSAR Models for Activity-Cliff Prediction☆22May 17, 2024Updated last year
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆90Jun 3, 2025Updated 9 months ago
- CGRs, molecules and reactions manipulation☆51Oct 31, 2022Updated 3 years ago
- Creating machine learning algorithms from scratch☆19Apr 15, 2025Updated 10 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆27Dec 3, 2025Updated 3 months ago
- Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desm…☆23Jan 29, 2026Updated last month
- A Python package for calculating molecular features☆218Jan 9, 2026Updated last month
- Mol-Opt: a toolbox for molecular design☆24Apr 15, 2024Updated last year
- Reinforcement learning prioritizes general applicability in reaction optimization☆22Mar 7, 2025Updated 11 months ago
- A curated list of resources for machine learning for small-molecule drug discovery☆235Nov 25, 2023Updated 2 years ago
- ☆92Aug 23, 2024Updated last year