BitBIRCH clustering algorithm
☆130Oct 21, 2025Updated 9 months ago
Alternatives and similar repositories for bitbirch
Users that are interested in bitbirch are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆125Updated this week
- Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways☆14Apr 23, 2025Updated last year
- Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in…☆23Updated this week
- targeted undersampling strategy for DEL☆15Sep 22, 2025Updated 10 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆64Nov 12, 2025Updated 8 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- protein structure prediction with precision☆29May 14, 2024Updated 2 years ago
- ☆20Jul 10, 2026Updated last week
- ☆40Feb 20, 2026Updated 5 months ago
- MDANCE: Hyper-efficient tools to process molecular dynamics simulations.☆147Jul 7, 2026Updated 2 weeks ago
- Chemical Space Visualization☆21Mar 18, 2026Updated 4 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 5 months ago
- ☆45Mar 18, 2022Updated 4 years ago
- Simple package for fast molecular similarity searches☆176Jul 16, 2026Updated last week
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 11 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆101Aug 23, 2024Updated last year
- CheMeleon Descriptor-based Foundation Model☆142Updated this week
- Plausibility checks for generated molecule poses.☆389Mar 7, 2026Updated 4 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆241Apr 21, 2026Updated 3 months ago
- A collection of cheminformatics utility functions for use with marimo notebooks☆20Jan 11, 2026Updated 6 months ago
- ☆13Apr 4, 2025Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆292Jun 3, 2026Updated last month
- Some useful RDKit functions☆235Jun 1, 2026Updated last month
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Repository for Q and Q-FEP modules☆26Updated this week
- Machine Learning model for molecular micro-pKa prediction☆52Sep 28, 2024Updated last year
- ☆18May 1, 2026Updated 2 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆511Updated this week
- ☆90Jul 19, 2023Updated 3 years ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆265Updated this week
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆20Apr 15, 2026Updated 3 months ago
- Cheminformatics package from the Miranda-Quintana group☆22Jun 20, 2026Updated last month
- ☆17Jul 7, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆35Jun 17, 2026Updated last month
- Generate Simple Pharmacophore Models with RDKit☆49Mar 10, 2026Updated 4 months ago
- Molecular filtering for drug discovery.☆75May 19, 2025Updated last year
- Codebase for SigmaDock: Untwisting Molecular Docking with SE(3) Fragmented Diffusion☆93Apr 7, 2026Updated 3 months ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated last year
- LillyMol Public Code☆17Updated this week
- ☆29Feb 27, 2026Updated 4 months ago