Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.
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Updated
Jun 18, 2024 - Roff
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.
💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery
PaDEL-robust: A robust version of Python wrapper for PaDEL-Descriptor software
👨🔬 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 Molecular Stereostructure Descriptor based on Spherical Projection
A Python wrapper for PaDEL-Descriptor software
SMILE to Descriptors and Fingerprint Generators
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
MCDCalc: Calculation of Markov Singular Values Molecular Descriptors Online Tool
Calculation of peptide molecular descriptors.
The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit
python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
backup copy of https://code.google.com/archive/p/pychem/downloads
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