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:
- ☆16Sep 27, 2024Updated 2 years ago
- Preprocessing file generator (v1) and hosted Boltz-2 API builder/submitter (v2.0): binary, ternary, or N-body protein-ligand-DNA-RNA bind…☆12Updated this week
- ☆14May 15, 2024Updated 2 years ago
- Tree-based visualization for high-dimensional data. Organizes similar items into interactive tree structures for any high-dimensional dat…☆44Sep 14, 2026Updated last month
- Lightweight Python toolkit for molecular structure analysis, visualisation, descriptors, graph export, and coarse-graining.☆14Jun 10, 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.
- Deconvolving mutation effects on protein stability and function with disentangled protein language models☆18May 15, 2026Updated 5 months ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- QM-ATLAS is a python package that orchestrates QM calculations. Based on thin wrappers of external software, more complex modules are bui…☆14Oct 12, 2026Updated last week
- DeepSeMS: a large language model reveals hidden biosynthetic potential of the global ocean microbiome.☆16Apr 24, 2026Updated 6 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆31Jun 30, 2025Updated last year
- KDS software for Kinase Drug Selectivity☆10Jun 22, 2026Updated 4 months ago
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆19Mar 29, 2026Updated 6 months ago
- A 3D Molecular Generation Framework for Data-driven Molecular Applications.☆20Sep 28, 2026Updated 3 weeks ago
- Monroe: A Molecular Foundation Model for In-Context Probabilistic Inference☆15Updated this week
- 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.
- A repository to keep code for interaction frequency work going forwards.☆11Mar 21, 2022Updated 4 years ago
- ☆14Jul 15, 2024Updated 2 years ago
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆31Feb 24, 2026Updated 8 months ago
- A fragment-based molecular assembly toolkit☆53Aug 17, 2026Updated 2 months ago
- The Chemical Data Processing Toolkit☆128Updated this week
- Python wrapper for U.S. EPA's Center for Computational Toxicology and Exposure (CTE) APIs.☆20Jul 20, 2026Updated 3 months ago
- ☆18Aug 5, 2023Updated 3 years ago
- Fast, memory-efficient Butina clustering and dataset splitting for chemical fingerprints☆12Jun 4, 2026Updated 4 months ago
- ☆40Feb 20, 2026Updated 8 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Plugin to show molecule images on mouseover using RDKit and Altair☆11May 15, 2024Updated 2 years ago
- A library for transforming chemical reactions into superimposed reaction (sr) SMILES representations for sequence-based ML tasks.☆14Apr 10, 2026Updated 6 months ago
- ☆41Jun 17, 2026Updated 4 months ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated 2 months ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆134Oct 5, 2026Updated 2 weeks ago
- rdkit scripts making life easier☆81Sep 23, 2026Updated last month
- ☆10Jul 16, 2023Updated 3 years ago
- ☆13Sep 15, 2026Updated last month
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Molecular property prediction using functional groups☆14Jun 12, 2026Updated 4 months ago
- ☆32Jul 27, 2026Updated 2 months ago
- A novel molecular representation framework via meta structures☆20Nov 25, 2025Updated 11 months ago
- A graph neural network based QM descriptor predictor☆11Dec 2, 2020Updated 5 years ago
- Contains scripts and data for the perses barnase barstar paper☆11Feb 14, 2024Updated 2 years ago
- Quantum Chemistry Web Platform☆75Sep 19, 2026Updated last month
- Codebase for NaFM: Pre-training a Foundation Model for Small-Molecule Natural Products☆29May 10, 2026Updated 5 months ago