ToPoRg-1342: dataset of single-chain radii of gyration for 1,342 topologically diverse coarse-grained polymers

This distribution provides access to 1,342 configurations of coarse-grained polymers. The data is provided as a serialized object using the `pickle' Python module and in csv format. The data was compiled using Python version 3.8. 

References

The specific applications and analyses of the data are described in 
1.  Jiang, S.; Dieng, A.B.,; Webb, M.A. "Property-Guided Generation of Complex Polymer Topologies Using Variational Autoencoders"

Data
There is one .pickle file that contains a serialized Python object and one csv file. 

Usage
To access the data in the .pickle file, users must execute code analogous to the following:

    import pickle
    with open('rg2.pickle', 'rb') as handle:
        x, rg2, topo_desc, topo_class, poly_param, graph = [pickle.load(handle) for _ in range(6)]

where x are the graph node properties, rg2 are the squared radii of gyration, topo_desc are topological descriptors, topo_class are topology classes for polymers (i.e. linear, cyclic, star, branch, comb, and dendrimer), poly_param are the metadata for defining the unique graph generation process, graph are the raw graphs in networkx graph objects.

The csv file contains the SMILES string representations of each polymer graph, where each node is represented by carbon. The corresponding squared radius of gyration and topological descriptors are appended.

Help, Suggestions, Corrections?
If you need help, have suggestions, identify issues, or have corrections, please send your comments to Shengli Jiang at sj0161@princeton.edu

GitHub
Additional data and code relevant for this study is additionally accessible at https://github.com/webbtheosim/poly-topoGNN-vae/