macromolecular crystallography library and utilities

Script to facilitate the making of horizontal scripts

WebGL protein viewer

Molecular substructure graph attention network for molecular property identification in drug discovery. This is the starting point for my thesis project and is the fork of a repository from the paper https://doi.org/10.1016/j.patcog.2022.108659

A collection of molecular optimisers and property calculators for use with stk.

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

My configuration for UCSF ChimeraX

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)

The architector python package - for 3D metal complex design. C22085

Image-processing software for cryo-electron microscopy

Working with molecular structures in pandas DataFrames

Molecular models of woody biochars at HTT 400C, 600C and 800C; and a collection of experimental property datasets for woody biochars

PDBClean helps create a curated ensemble of molecular structures

P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.

SubFormer-Spec: Implementation of the graph Spectral token with SubFormer architecture

Visualizations of macromolecular structures with UCSF ChimeraX

Dashboard application to explore statistical features of the molecular datasets contained in the WS22 database.

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

POSCAR3D is a 3D visualization tool for POSCAR files, offering realistic atom rendering based on van der Waals radii. Developed for researchers and students, it provides an interactive way to explore molecular structures with ease.

This repository contains all in-house command-line tools served in the MCCS protocol.