A Python wrapper for PaDEL-Descriptor software

python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors

💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery

The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit

A Molecular Stereostructure Descriptor based on Spherical Projection

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.

Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics

backup copy of https://code.google.com/archive/p/pychem/downloads

Calculation of peptide molecular descriptors.

Repository of the VirtuousUmami tool able to predict the umami taste of a query compound from its molecular structure

👨‍🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures

Dataset used in Tox24 challenge

MCDCalc: Calculation of Markov Singular Values Molecular Descriptors Online Tool

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

SMILE to Descriptors and Fingerprint Generators

Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.

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.