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1. TransformerForReactions TransformerForReactions Public

   Implementation of the Transformer architecture for application in generation of reaction outcomes (Not for production, studies only)

   Python 1

2. PepToCodes PepToCodes Public

   Script developed to transform the amino acid smiles to one letter code for later analysis

   Python 3

3. automated-lysozyme-water-forcefields-GROMACS automated-lysozyme-water-forcefields-GROMACS Public

   Script developed to run the commands of the "Lysozyme in Water" tutorial in gromacs in different force fields at once

   Shell 3

4. AutoPaDELPy AutoPaDELPy Public

   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.

   Python 4 2

5. interactive-similarity-network-python interactive-similarity-network-python Public

   Script developed to build an interactive molecular similarity network to visualize Tanimoto similarity between molecules in a dataset.

   HTML 3

6. machineleaning-datavis machineleaning-datavis Public

   This jupyter code was created to share the model of an interactive graph to present the results of a Machine Learning Classification model.

   HTML