Hydrogen Abstraction Transition State Explorer (HyATraX)
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Updated
Jul 3, 2024 - Python
Hydrogen Abstraction Transition State Explorer (HyATraX)
based on a structure provided as .xyz file, attempt the generation of a .sdf block
Descriptive analysis and QSAR modelling for tox_21 datasets
Python package for molecular representations and encodings
Quant Chem python scripts using PSI4 and RdKit
Discovering telomerase inhibitors with machine learning.
Ruby GEM for RDKit (cheminformatics toolkits)
Distributed computation of molecular descriptors for QSAR modelling.
Docker implementation of autodocking, openbabel, rdkit and lots of molecular dynamics utilities.
chemical viewer
Automatic QSAR workflow for Python
Classification of molecules' ability to inhibit HIV with Graph Neural Networks (PyTorch Geometric) - work in progress.
👨🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures
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