MoleculeTransformers/smiles-featurizers
Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.
This tool helps computational chemists and cheminformaticians convert chemical structures, represented as SMILES strings, into numerical embeddings. These embeddings can then be used for various machine learning tasks like predicting molecular properties or drug discovery. It takes SMILES strings as input and outputs vector representations of those molecules.
No commits in the last 6 months. Available on PyPI.
Use this if you need to transform chemical structures (SMILES) into a format suitable for machine learning models to analyze or predict molecular properties.
Not ideal if you are looking for a tool to draw chemical structures or perform quantum chemistry simulations.
Stars
18
Forks
1
Language
Python
License
Apache-2.0
Category
Last pushed
Nov 09, 2023
Commits (30d)
0
Dependencies
8
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