Community-Maintained Version of mordred
☆105May 18, 2026Updated last week
Alternatives and similar repositories for mordred-community
Users that are interested in mordred-community are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A foundational package for molecular predictive modelling☆96Oct 16, 2024Updated last year
- lwreg is a lightweight registration system for chemical registration and data storage.☆89Feb 9, 2026Updated 3 months ago
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.☆43Updated this week
- scikit-learn classes for molecular vectorization using RDKit☆201Nov 2, 2025Updated 6 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆220Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 2 months ago
- Better Data Splits for Machine Learning☆101Sep 30, 2025Updated 7 months ago
- Dashboard for LLM Drug Discovery Challenge.☆14Sep 6, 2023Updated 2 years ago
- Fast Molecular Property Prediction with mordredcommunity☆58Dec 12, 2025Updated 5 months ago
- a molecular descriptor calculator☆473Feb 7, 2024Updated 2 years ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- A molecular identifier and descriptor for all domains of chemistry.☆26Dec 23, 2025Updated 5 months ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆17Mar 18, 2026Updated 2 months ago
- molfeat - the hub for all your molecular featurizers☆226May 27, 2025Updated last year
- 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.
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- Mordred port in cpp☆55Feb 27, 2025Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- LillyMol Public Code☆135Aug 28, 2025Updated 9 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆286Jan 25, 2026Updated 4 months ago
- Some useful RDKit functions☆228Apr 30, 2026Updated 3 weeks ago
- ☆15Jan 21, 2025Updated last year
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆13Feb 19, 2025Updated last year
- fastsolv python package, website, and paper code☆46Aug 27, 2025Updated 9 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Scikit-learn compatible library for molecular fingerprints and chemoinformatics☆371Updated this week
- MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational d…☆10Sep 1, 2020Updated 5 years ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆774May 3, 2026Updated 3 weeks ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆279Oct 26, 2024Updated last year
- Foster the development of impactful AI models in drug discovery.☆142Aug 22, 2025Updated 9 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 7 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆48May 22, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Fully automated high-throughput MD pipeline☆95Mar 11, 2026Updated 2 months ago
- Explainer for black box models that predict molecule properties☆351Apr 1, 2026Updated last month
- eChem: Jupyter book on theoretical chemistry☆113May 4, 2026Updated 3 weeks ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- ☆79Dec 15, 2025Updated 5 months ago
- Bayesian Optimization and Design of Experiments☆465Updated this week
- ☆64May 13, 2026Updated 2 weeks ago