Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.
Simple small molecular docking and conformation filtering tool.
A lightweight and easy to customize python package to perform pre- and post-processing of molecular modelling
ChemHTPS is an automated high-throughput screening platform for generating materials and chemical data
A Python package for extracting and simulating diffuse scattering of X-rays in protein crystals
⚡ A repository containing research outputs from my computational chemistry Honours project.
Practical Sessions problems for the Molecular Modelling course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.
Analysis of COVID19 Candidates using molecular descriptors from mol2 files
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