ashvardanian / USearchMoleculesLinks
Searching for structural similarities across billions of molecules in milliseconds
☆95Updated 2 months ago
Alternatives and similar repositories for USearchMolecules
Users that are interested in USearchMolecules are comparing it to the libraries listed below
Sorting:
- Molecular bloom filter tool☆128Updated 4 months ago
- ☆59Updated last year
- Extracting medicinal chemistry intuition via preference machine learning☆113Updated 2 years ago
- BARTSmiles, generative masked language model for molecular representations☆35Updated last year
- An interoperable Python framework for biomolecular simulation.☆139Updated 2 weeks ago
- Molecular filtering for drug discovery.☆71Updated 7 months ago
- Machine Learning dataset splitting for life sciences.☆36Updated last year
- Language models for drug discovery using torchrl☆113Updated 3 months ago
- Downloads USPTO patents and finds molecules related to keyword queries☆68Updated 2 years ago
- Sire Molecular Simulations Framework☆62Updated 2 weeks ago
- Reaction SMILES-AA mapping via language modelling☆29Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆76Updated 7 months ago
- Useful functions for working with small molecules☆56Updated 3 months ago
- Molecular dynamics simulations with an LLM agent☆221Updated last week
- Repository for the SCS Spring School on Digital Chemistry☆21Updated 2 years ago
- A graph-based workflow manager for computational chemistry pipelines☆68Updated 9 months ago
- Minimal AlphaFold☆56Updated last year
- Molecular Out-Of-Distribution☆39Updated 8 months ago
- ☆67Updated 8 months ago
- A Fast Chemical Graph Generator☆91Updated 2 years ago
- Practical Cheminformatics Blog Posts☆67Updated 3 weeks ago
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆15Updated 3 months ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆221Updated 2 weeks ago
- Library for processing molecules and reactions in python way☆46Updated last week
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆72Updated last week
- Simple package for fast molecular similarity searches☆159Updated 3 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆68Updated 6 months ago
- Combinatorial antibiotic generation☆193Updated 2 months ago
- Curate datasets with ease.☆32Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago