BitBIRCH clustering algorithm
☆121Oct 21, 2025Updated 4 months ago
Alternatives and similar repositories for bitbirch
Users that are interested in bitbirch are comparing it to the libraries listed below
Sorting:
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆60Nov 12, 2025Updated 3 months ago
- Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways☆13Apr 23, 2025Updated 10 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 9 months ago
- ☆27Updated this week
- Plausibility checks for generated molecule poses.☆358Feb 9, 2026Updated 3 weeks ago
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 6 months ago
- ☆12Apr 4, 2025Updated 11 months ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆112Updated this week
- ☆92Aug 23, 2024Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆71Nov 10, 2025Updated 3 months ago
- Generate Simple Pharmacophore Models with RDKit☆43Updated this week
- Fast Molecular Property Prediction with mordredcommunity☆57Dec 12, 2025Updated 2 months ago
- ☆55May 9, 2025Updated 9 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated 2 weeks ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- Fully automated high-throughput MD pipeline☆89Feb 13, 2026Updated 2 weeks ago
- ☆41Mar 18, 2022Updated 3 years ago
- ☆54Jan 17, 2026Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆477Feb 22, 2026Updated last week
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆17Jul 12, 2024Updated last year
- protein structure prediction with precision☆27May 14, 2024Updated last year
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆15Feb 12, 2026Updated 3 weeks ago
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 6 months ago
- LillyMol Public Code☆16Feb 25, 2026Updated last week
- 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
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 10 months ago
- ☆31Jan 12, 2026Updated last month
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆21Apr 21, 2024Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆112Dec 5, 2025Updated 2 months ago
- Thompson Sampling☆78May 7, 2025Updated 9 months ago
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- Some useful RDKit functions☆222Jan 12, 2026Updated last month
- ☆13Dec 29, 2022Updated 3 years ago
- ☆51Mar 24, 2025Updated 11 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆52Nov 5, 2025Updated 3 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆27Dec 3, 2025Updated 3 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Jul 2, 2024Updated last year