molecular-graph

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)

Internal Coordinate Analysis of Vibrational Modes from QM Calculations.

Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.

Small Molecular Graph Generation for Drug Discovery

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

Probabilistic Graph Circuits: Deep Generative Models for Tractable Probabilistic Inference over Graphs

Utility library to query functional group properties in molecules.

Advanced molecular analysis by converting molecular structures into graph representations.

MolGraphBench: A Benchmark of GNN Architectures for Molecular Regression Tasks

Drug interaction prediction using Graph Neural Networks and molecular structure analysis

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

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.

A Julia tool for finding the Maximum Common Substructure (MCS) between small aliphatic molecules, developed for educational purposes without external chemoinformatics libraries.

Multi-scale latent representation learning and autoencoding for molecular graphs.

This project implements the AHMGF notation in code, allowing users to perform calculations based on the notation, and construct their own notation easier