Metadata-Version: 2.1
Name: nanodesclib
Version: 0.0.1
Summary: This is the library for descriptors calculation, data preprocessing and AutoML.
Home-page: https://github.com/NataliaPapina/nanodescriptors_library
Author: Natalia_Papina
Author-email: natalyapapina17@gmail.com
Project-URL: GitHub, https://github.com/NataliaPapina/nanodescriptors_library
Keywords: descriptors nanomaterials inorganic library nanodesclib
Classifier: Programming Language :: Python :: 3.11
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
Requires-Dist: requests>=2.25.1

NanoDescriptors is a Python library for automated descriptor generation, data preprocessing, and AutoML for nanomaterial property prediction (QSAR/QSPR).
Main features
Parses complex formulas (coreвЂ‘shell @, composites -//, nonвЂ‘stoichiometric, 19 material types)

Calculates >100 descriptors (electronic, thermodynamic, atomicвЂ‘mechanical, additive mixture descriptors)

Automatic data cleaning, encoding, skew correction, scaling

AutoML regression/classification with Optuna + SHAP/PLS/RFE feature selection + stacking ensembles
