Brenda Ferrari's Projects
Script developed to run the commands of the "Lysozyme in Water" tutorial in gromacs in different force fields at once
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.
A simple, beautiful, and powerful Jekyll theme for blogs.
New chemdata website - Under development
chemdata-webapp-backend
This repository contains all the projects related to Chemical Space Analysis.
GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.
HBondAuto is a program developed to calculate and automate the hydrogen bond analysis in Molecular Dynamics Simulations.
Assigns the head and tail atom position in a monomeric unit or in a polymerization reaction, both represented in SMILES string format
Script developed to build an interactive molecular similarity network to visualize Tanimoto similarity between molecules in a dataset.
Script developed to plot any sort of molecular data with molecular compound images hovering in graph.
Script developed to run the commands of the "Lysozyme in Water" tutorial in gromacs.
This tool performs the polymerization of monomers assigning the head and tail atom positions at the oligomer.
This jupyter code was created to share the model of an interactive graph to present the results of a Machine Learning Classification model.
PCAauto is a script developed to automate the PCA analysis of Molecular Dynamics.
Script developed to transform the amino acid smiles to one letter code for later analysis
PORCUPINEplot is a script developed to automate the generation of porcupine plots of PCA analysis.
Implementation of the Transformer architecture for application in generation of reaction outcomes (Not for production, studies only)
Script developed to extract information from xml files including chemical reactions from US patents (1976-Sep2016) curated by Daniel M Lowe.