A Python wrapper for PaDEL-Descriptor software

💊 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

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

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.

SMILE to Descriptors and Fingerprint Generators

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

Official repository for the paper "Understanding Conformation Importance in Data-driven Property Prediction Models"

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.

Dataset used in Tox24 challenge

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

PaDEL-robust: A robust version of Python wrapper for PaDEL-Descriptor software

MCDCalc: Calculation of Markov Singular Values Molecular Descriptors Online Tool

DeepEntXAI is an explainable deep learning model for predicting compound activity and efficacy on unlabelled data, integrating Hybrid XAI and LIME to identify key molecular features for drug screening against the Enterobacteriaceae family.