Mordred port in cpp
☆54Feb 27, 2025Updated last year
Alternatives and similar repositories for osmordred
Users that are interested in osmordred are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Experiments for the method comparison paper.☆38Oct 3, 2025Updated 6 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆218Updated this week
- scikit-learn classes for molecular vectorization using RDKit☆201Nov 2, 2025Updated 5 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 2 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Mar 30, 2026Updated 2 weeks ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Fast Molecular Property Prediction with mordredcommunity☆58Dec 12, 2025Updated 4 months ago
- Foster the development of impactful AI models in drug discovery.☆141Aug 22, 2025Updated 7 months ago
- Simple package for fast molecular similarity searches☆167Mar 11, 2026Updated last month
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- ☆48Oct 8, 2020Updated 5 years ago
- CheMeleon Descriptor-based Foundation Model☆129Feb 11, 2026Updated 2 months ago
- ChEMBL database structure pipelines☆239Nov 24, 2025Updated 4 months ago
- A python package for chemical space visualization.☆152Apr 6, 2026Updated last week
- Some useful RDKit functions☆224Mar 18, 2026Updated 3 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆46Jan 10, 2024Updated 2 years ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆191Jan 22, 2026Updated 2 months ago
- Machine Learning in Drug Discovery Resources 2024☆256Apr 27, 2025Updated 11 months ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆53Mar 10, 2025Updated last year
- ☆52Mar 24, 2025Updated last year
- Molecular Processing Made Easy.☆533Jun 10, 2024Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A Python toolbox to work with molecular similarity☆45Sep 9, 2025Updated 7 months ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated last year
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- Implementations of different GNNs from scratch for chemists☆164Updated this week
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 5 months ago
- Utilities for interacting with PubChem☆18Feb 11, 2015Updated 11 years ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆133Jul 29, 2021Updated 4 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆278Oct 26, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.☆43Mar 23, 2026Updated 3 weeks ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆22Nov 8, 2022Updated 3 years ago
- LillyMol Public Code☆134Aug 28, 2025Updated 7 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆206Apr 10, 2026Updated last week
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆22Apr 3, 2024Updated 2 years ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 3 years ago