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

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

Calculation of peptide molecular descriptors.

MCDCalc: Calculation of Markov Singular Values Molecular Descriptors Online Tool

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

A Python wrapper for PaDEL-Descriptor software

A Molecular Stereostructure Descriptor based on Spherical Projection

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

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.

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

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

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

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

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

A Python wrapper for alvaDesc software