A Python wrapper for PaDEL-Descriptor software
python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit
A Python wrapper for alvaDesc software
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.
Repository of the VirtuousUmami tool able to predict the umami taste of a query compound from its molecular structure
SMILE to Descriptors and Fingerprint Generators
backup copy of https://code.google.com/archive/p/pychem/downloads
Calculation of peptide molecular descriptors.
👨🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures
A proof-of-concept type demo of the Binary Encoded SMARTS Pattern Enumeration + Molecular aCCess System molecular descriptor developed as part of Bachelor's Thesis: "Molecular descriptor engineering for machine learning predictions in atmospheric science." Includes a toy data set for demonstrative purposes.
Official repository for the paper "Understanding Conformation Importance in Data-driven Property Prediction Models"
PaDEL-robust: A robust version of Python wrapper for PaDEL-Descriptor software
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