Projects in Awesome Lists tagged with molecular-graph
A curated list of projects in awesome lists tagged with molecular-graph .
https://github.com/zotko/xyz2graph
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
3d-plot atomic-coordinates chemical-structures chemistry chemoinformatics computational-chemistry data-visualization molecular-graph molecular-modeling molecule molecule-visualization networkx plotly scientific-computing xyz-files xyz-reader
Last synced: 04 Apr 2025
https://github.com/rusty1s/himp-gnn
Hierarchical Inter-Message Passing for Learning on Molecular Graphs
geometric-deep-learning graph-neural-networks graph-pooling junction-tree molecular-graph pytorch
Last synced: 30 Apr 2025
https://github.com/chao1224/n_gram_graph
N-Gram Graph: Simple Unsupervised Representation for Graphs, NeurIPS'19 (https://arxiv.org/abs/1806.09206)
drug drug-discovery molecular-graph molecule n-gram n-gram-graph pretraining
Last synced: 08 Feb 2025
https://github.com/reshalfahsi/molecule-generation-drug-discovery
Small Molecular Graph Generation for Drug Discovery
cheminformatics drug-discovery gan generative-adversarial-network graph-convolutional-network graph-neural-network molecular-graph pytorch-lightning rgcn
Last synced: 15 Jan 2025
https://github.com/chao1224/graphcg
Unsupervised Discovery of Steerable Factors When Graph Deep Generative Models Are Entangled, TMLR 2024
contrastive-learning controllable-generation editing function-group-editing graph lead-optimization molecular-graph molecule point-clouds shape-editing
Last synced: 15 Apr 2025
https://github.com/sinagilassi/pymolinfo
Advanced molecular analysis by converting molecular structures into graph representations.
chemistry molecular-graph molecular-visualization pymolinfo
Last synced: 18 Feb 2025
https://github.com/quantori/structure-seer
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.
cheminformatics graph graph-convolutional-network machine-learning ml molecular-graph molecular-graph-learning molecule molecule-generation nmr-data nmr-spectroscopy
Last synced: 06 Apr 2025
https://github.com/nlesc-nano/match
An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program
atom-typing chemistry force-fields molecular-graph parameterization partial-charges perl
Last synced: 18 Feb 2025
