Better Data Splits for Machine Learning
☆98Sep 30, 2025Updated 5 months ago
Alternatives and similar repositories for astartes
Users that are interested in astartes are comparing it to the libraries listed below
Sorting:
- Fast Molecular Property Prediction with mordredcommunity☆58Dec 12, 2025Updated 2 months ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆29Apr 9, 2025Updated 11 months ago
- ☆18Apr 30, 2021Updated 4 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆71Jan 22, 2026Updated last month
- Community-Maintained Version of mordred☆96Mar 2, 2026Updated last week
- Chemical molecule custom component for Streamlit apps☆15Dec 12, 2024Updated last year
- This is an algorithm for evenly partitioning.☆12Aug 28, 2025Updated 6 months ago
- UQ4DD: Uncertainty Quantification for Drug Discovery☆17Aug 4, 2025Updated 7 months ago
- ☆14May 9, 2024Updated last year
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- molfeat - the hub for all your molecular featurizers☆222May 27, 2025Updated 9 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 4 months ago
- ☆17Mar 14, 2025Updated 11 months ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆39Updated this week
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Mar 15, 2024Updated last year
- Automagically resolve the best structure for molecules across several databases from identifiers☆42Feb 24, 2026Updated last week
- Downloads USPTO patents and finds molecules related to keyword queries☆70Dec 8, 2023Updated 2 years ago
- LillyMol Public Code☆130Aug 28, 2025Updated 6 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆28Nov 5, 2025Updated 4 months ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- A foundational package for molecular predictive modelling☆94Oct 16, 2024Updated last year
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.☆42Mar 2, 2026Updated last week
- Sample-efficient Generative Molecular Design using Memory Manipulation☆71Jun 10, 2025Updated 8 months ago
- ☆15Jun 21, 2022Updated 3 years ago
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆24Feb 12, 2026Updated 3 weeks ago
- ChEMBL database structure pipelines☆234Nov 24, 2025Updated 3 months ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆169Oct 10, 2025Updated 4 months ago
- [COLING 2025]A curated paper list about LLMs for chemistry☆140Jan 21, 2026Updated last month
- ORCA Python Interface☆131Feb 27, 2026Updated last week
- The architector python package - for 3D metal complex design. C22085☆81Feb 14, 2026Updated 3 weeks ago
- EPFL CH-457 "AI for chemistry"☆248Updated this week
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆89Mar 12, 2023Updated 2 years ago
- Chemoinformatics toolkit with support for inorganic molecules☆45Oct 9, 2025Updated 5 months ago
- add-on to plotly which show molecule images on mouseover!☆262Apr 10, 2024Updated last year
- ☆101Feb 15, 2024Updated 2 years ago
- A Python toolbox to work with molecular similarity☆44Sep 9, 2025Updated 6 months ago
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆25Oct 27, 2023Updated 2 years ago