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
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.
Repository of the VirtuousUmami tool able to predict the umami taste of a query compound from its molecular structure
backup copy of https://code.google.com/archive/p/pychem/downloads
Calculation of peptide molecular descriptors.
MCDCalc: Calculation of Markov Singular Values Molecular Descriptors Online Tool
👨🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures
PaDEL-robust: A robust version of Python wrapper for PaDEL-Descriptor software
SMILE to Descriptors and Fingerprint Generators
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.
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