A Python wrapper for PaDEL-Descriptor software
⚗️ An all-in-one solution for chemical property retrieval from PubChem.
💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery
python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics
A comprehensive tool that automates the extraction of global and local cDFT descriptors using Multiwfn.
The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit
A Molecular Stereostructure Descriptor based on Spherical Projection
Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.
A Python wrapper for alvaDesc software
Repository of the VirtuousUmami tool able to predict the umami taste of a query compound from its molecular structure
AutoPaDELPy provides an automated user interface for PaDELPy software. It was created to provide a more friendly interaction with the software for the final user.
Python command line tool for rdkit library, fast, simple and reactive
Official repository for the paper "Understanding Conformation Importance in Data-driven Property Prediction Models"
SMILE to Descriptors and Fingerprint Generators
backup copy of https://code.google.com/archive/p/pychem/downloads
Python wrapper for PaDEL-Descriptor, enabling fast calculation of molecular descriptors and fingerprints from RDKit molecules, with results as pandas DataFrames.
Physics-informed machine learning and cheminformatics workflow for predicting biochar adsorption capacity of organic water contaminants using RDKit descriptors, molecular fingerprints, ChemBERTa embeddings, and a Streamlit research app.
Dataset used in Tox24 challenge
👨🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures
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