Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

Hierarchical Inter-Message Passing for Learning on Molecular Graphs

N-Gram Graph: Simple Unsupervised Representation for Graphs, NeurIPS'19 (https://arxiv.org/abs/1806.09206)

Small Molecular Graph Generation for Drug Discovery

Unsupervised Discovery of Steerable Factors When Graph Deep Generative Models Are Entangled, TMLR 2024

The implementation, training and evaluation of a Structure Seer machine learning model designed for reconstruction of adjacency of a molecular graph from the labelling of its nodes.

Advanced molecular analysis by converting molecular structures into graph representations.

Utility library to query functional group properties in molecules.

An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program