ANNalog package
☆28Aug 27, 2026Updated last month
Alternatives and similar repositories for ANNalog
Users that are interested in ANNalog are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tutorial for the OpenADMET-PXR blind challenge☆12Jul 23, 2026Updated 3 months ago
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 6 months ago
- ☆32Jul 27, 2026Updated 2 months ago
- Fast, memory-efficient Butina clustering and dataset splitting for chemical fingerprints☆12Jun 4, 2026Updated 4 months ago
- ☆40Feb 20, 2026Updated 8 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.
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆70Jul 5, 2026Updated 3 months ago
- An introduction to small molecule drug design with practicals☆15Sep 10, 2026Updated last month
- NISPO: Nomenclature Inference for Structures, Powered by OPSIN☆21Aug 23, 2026Updated 2 months 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
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆14Feb 1, 2025Updated last year
- A collection of cheminformatics utility functions for use with marimo notebooks☆25Aug 21, 2026Updated 2 months ago
- Mol-JEPA multimodal molecular foundation model☆29Oct 14, 2026Updated last week
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 8 months ago
- Experiments for the method comparison paper.☆41Oct 3, 2025Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ☆25Oct 18, 2026Updated last week
- Open-source SBDD toolkit for standardized import of binding poses, restrained OpenMM minimization, pose QC, protein-ligand interaction an…☆23Sep 11, 2026Updated last month
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- PEACE: Protomer Enumerator & Automatic Calculator for Energies☆13Oct 16, 2026Updated last week
- Cheminformatics package from the Miranda-Quintana group☆23Sep 23, 2026Updated last month
- Pretrain Graph Transformers on molecular descriptors via masked autoencoding.☆27Sep 28, 2026Updated 3 weeks ago
- ☆58Jan 15, 2026Updated 9 months ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 4 years ago
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆59Jun 29, 2026Updated 3 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.
- Structural similarity benchmark☆11Dec 6, 2017Updated 8 years ago
- CheMeleon Descriptor-based Foundation Model☆163Oct 12, 2026Updated last week
- Codebase for SigmaDock: Untwisting Molecular Docking with SE(3) Fragmented Diffusion☆101Apr 7, 2026Updated 6 months ago
- ☆31Jun 30, 2026Updated 3 months ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆23Aug 15, 2025Updated last year
- Toolkit for large scale ADMET modelling☆31Updated this week
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆25Apr 3, 2024Updated 2 years ago
- ShEPhERD-2 code: Interaction Profiles as a Universal Language for Generative Molecular Design☆62Updated this week
- 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.
- Virtual Medicinal Chemist, SAR reasoning☆43Jun 9, 2026Updated 4 months ago
- Updated fast, rule-free atom mapping for chemical reactions with a full pipeline to train, select, and evaluate your own RXNMapper/ALBERT…☆21Aug 20, 2026Updated 2 months ago
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆23Nov 23, 2017Updated 8 years ago
- ☆38Mar 8, 2024Updated 2 years ago
- Community-contributed extensions to the Chemprop machine learning package☆22Oct 13, 2026Updated last week
- Model Evaluation Toolkit☆28Apr 17, 2019Updated 7 years ago
- A molecular machine learning MCP server that enables LLMs to handle molecular data☆35Jun 29, 2026Updated 3 months ago