rdkit&gnn | Graph Neural Network Molecular Construction Graph Representation Source Code (ongoing)

Others 2021-03-07 08:57:04 views: null

Create graph structure

class MolGraph(object):

    def __init__(self):
        self.nodes = {
   
    
    }  # dict of lists of nodes, keyed by node type

    def new_node(

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Origin blog.csdn.net/weixin_43236007/article/details/110970206

rdkit&gnn | Graph Neural Network Molecular Construction Graph Representation Source Code (ongoing)

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