Clustering and visualization of billions of molecules (or other high-dimensional data). 1 billion, 100K clusters, less than 3 hours, one GPU.
☆23Sep 5, 2026Updated last month
Alternatives and similar repositories for Chelombus
Users that are interested in Chelombus are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tree-based visualization for high-dimensional data. Organizes similar items into interactive tree structures for any high-dimensional dat…☆44Sep 14, 2026Updated 3 weeks ago
- ☆14May 15, 2024Updated 2 years ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ☆16Sep 27, 2024Updated 2 years ago
- Deconvolving mutation effects on protein stability and function with disentangled protein language models☆18May 15, 2026Updated 4 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- KDS software for Kinase Drug Selectivity☆10Jun 22, 2026Updated 3 months ago
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆31Feb 24, 2026Updated 7 months ago
- Python wrapper for U.S. EPA's Center for Computational Toxicology and Exposure (CTE) APIs.☆20Jul 20, 2026Updated 2 months ago
- A fragment-based molecular assembly toolkit☆53Aug 17, 2026Updated last month
- ☆40Jun 17, 2026Updated 3 months ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated last month
- ☆40Feb 20, 2026Updated 7 months ago
- A novel molecular representation framework via meta structures☆20Nov 25, 2025Updated 10 months ago
- rdkit scripts making life easier☆80Sep 23, 2026Updated last week
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆103Aug 10, 2026Updated last month
- The Chemical Data Processing Toolkit☆126Updated this week
- Codebase for NaFM: Pre-training a Foundation Model for Small-Molecule Natural Products☆27May 10, 2026Updated 4 months ago
- DeepMASS2 is a cross-platform GUI software tool, which enables deep-learning based metabolite annotation via semantic similarity analysis…☆16Jan 22, 2026Updated 8 months ago
- Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty☆28Apr 25, 2026Updated 5 months ago
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆34Dec 8, 2023Updated 2 years ago
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 5 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆64Apr 24, 2026Updated 5 months ago
- Designing new molecules as fast as possible with AI and simulation☆13Feb 12, 2025Updated last year
- ☆41Nov 2, 2024Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆50Jun 20, 2026Updated 3 months ago
- Cheminformatics package from the Miranda-Quintana group☆23Sep 23, 2026Updated last week
- Tools to train synthesis prediction models☆31Feb 11, 2026Updated 7 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- ☆12May 3, 2025Updated last year
- ☆93Sep 4, 2026Updated last month
- 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.
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson.☆19Jun 26, 2026Updated 3 months ago
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13May 17, 2026Updated 4 months ago
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- ☆13May 26, 2022Updated 4 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆30Jun 30, 2025Updated last year
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆131Updated this week
- ☆10Jun 20, 2024Updated 2 years ago