molecular-graph

There are 8 repositories under molecular-graph topic.

  • rusty1s/himp-gnn

    Hierarchical Inter-Message Passing for Learning on Molecular Graphs

    Language:Python735135

  • zotko/xyz2graph

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

    Language:Python701219

  • chao1224/n_gram_graph

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

    Language:Python37348

  • reshalfahsi/molecule-generation-drug-discovery

    Small Molecular Graph Generation for Drug Discovery

    Language:Jupyter Notebook5200

  • 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.

    Language:Python1101

  • klausweinbauer/FGUtils

    Utility library to query functional group properties in molecules.

    Language:Python0100

  • chao1224/GraphCG

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

    10

  • nlesc-nano/MATCH

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

    Language:Rich Text Format30