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.
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 lightweight and easy to customize python package to perform pre- and post-processing of molecular modelling
Analysis of COVID19 Candidates using molecular descriptors from mol2 files
Practical Sessions problems for the Molecular Modelling course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.
⚡ A repository containing research outputs from my computational chemistry Honours project.
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