molecule-descriptors

Here are 3 public repositories matching this topic...

HySonLab / LANTERN

LANTERN: Leveraging Large Language Models And Transformer For Enhanced Molecular Interaction

transformer protein-protein-interaction protein-ligand-interactions protein-language-model molecular-interactions large-language-models molecule-descriptors

Updated Feb 16, 2025
Python

pnhuy / sk-chem

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Wrapper to leverage cheminformatics tasks within scikit-learn workflows

machine-learning cheminformatics scikit-learn chemoinformatics qsar molecule-descriptors

Updated Jul 21, 2024
Python

GoncaloCarrera / Atom-Molecule-Descriptor-Profile

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This is an updated Graphical User Interface for atom/molecule descriptor profile based on the Open Source RDKit software. It generates 3D structure from Smiles representation, and is set on the estimation of atomic and molecular descriptors

chemoinformatics atom-descriptors molecule-descriptors guidemol

Updated Sep 9, 2023
Python

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