Projects

Projects

Updated 11 months ago

xyz2graph • Rank 10.2 • Science 67%

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

Updated 11 months ago

structure-seer • Rank 0.7 • Science 57%

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

ecosyste.ms

Data

Tools

Indexes

Applications

Experiments

Open Source Science

xyz2graph • Rank 10.2 • Science 67%

structure-seer • Rank 0.7 • Science 57%