My GitHub projects

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.

This repository contains all the projects related to Chemical Space Analysis.

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

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

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.

HBondAuto is a program developed to calculate and automate the hydrogen bond analysis in Molecular Dynamics Simulations.

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.

PCAauto is a script developed to automate the PCA analysis of Molecular Dynamics.

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

my website

A simple, beautiful, and powerful Jekyll theme for blogs.

New chemdata website - Under development

chemdata-webapp-backend

GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.

Assigns the head and tail atom position in a monomeric unit or in a polymerization reaction, both represented in SMILES string format

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.

Script developed to extract information from xml files including chemical reactions from US patents (1976-Sep2016) curated by Daniel M Lowe.