Searching for structural similarities across billions of molecules in milliseconds
☆100Apr 9, 2026Updated this week
Alternatives and similar repositories for USearchMolecules
Users that are interested in USearchMolecules are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- In process work on active learning tutorials☆10Feb 19, 2024Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Mar 30, 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
- Biological Relationships - Biorels data preparation infrastructure for biology and drug discovery☆15May 19, 2025Updated 10 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Mar 30, 2026Updated 2 weeks ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Tools for molecular Docking☆27Jul 24, 2025Updated 8 months ago
- View chemicals as graphs and perform operations on graphs for predictive chemistry☆30Jan 4, 2026Updated 3 months ago
- Diffusion-based molecule conformer generation☆47Apr 22, 2024Updated last year
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 2 months ago
- scikit-learn classes for molecular vectorization using RDKit☆201Nov 2, 2025Updated 5 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆48Jul 23, 2025Updated 8 months ago
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- Tutoriales de Quimioinformática aplicada al diseño de fármacos☆20Mar 28, 2025Updated last year
- Exploring QSAR Models for Activity-Cliff Prediction☆23May 17, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Simple package for fast molecular similarity searches☆166Mar 11, 2026Updated last month
- Molecular filtering for drug discovery.☆73May 19, 2025Updated 10 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆79Nov 18, 2025Updated 4 months ago
- ☆13Nov 26, 2024Updated last year
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated 3 weeks ago
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆92Jun 3, 2025Updated 10 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆231Updated this week
- 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.
- A python package for chemical space visualization.☆152Apr 6, 2026Updated last week
- ☆18Sep 16, 2024Updated last year
- Store your chemical data in a single file!☆12May 7, 2025Updated 11 months ago
- Automagically resolve the best structure for molecules across several databases from identifiers☆43Feb 24, 2026Updated last month
- Practical Cheminformatics Tutorials☆1,215Mar 31, 2026Updated 2 weeks ago
- Divalent siRNA for prion disease☆18Mar 11, 2026Updated last month
- CheMeleon Descriptor-based Foundation Model☆129Feb 11, 2026Updated 2 months ago
- Molecular Processing Made Easy.☆533Jun 10, 2024Updated last year
- Creating machine learning algorithms from scratch☆19Apr 15, 2025Updated 11 months ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Contributed and additional nodes for maize☆21Feb 18, 2026Updated last month
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30Dec 3, 2025Updated 4 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- The Forward-Forward Algorithm for Drug Discovery☆33Dec 30, 2022Updated 3 years ago
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆17Jul 12, 2024Updated last year
- Deep Learning model for protein and ligand complex structure prediction from sequences and SMILES☆12Oct 31, 2023Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆234Aug 19, 2025Updated 7 months ago