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This means that data.points has informations for 11 descriptors. Then when I run:
G= nx.Graph (pharmacophore='descriptors')
for element in data.points:
node=(element[1],element[2],element[3]) # extracts x,y, and z positions for each descriptor
G.add_node (node_for_adding=node, name=element[0])
print ('Number of nodes:',G.number_of_nodes ())
8
So, for a model with 11 descriptors I just can save and graph 8 in G (Networkx Graph).
How can I solve it?
Could it be something related to the degrees of freedom for Networkx Graph?
The text was updated successfully, but these errors were encountered:
Because of the nature of the phamacophores is possible to have 2 or also more descriptors with the same x,y and z coordinates. However, because of the algorithm which is implemented in PyPharmer for clique detection and analysis, descriptors with the same coordinates are recognized by Networkx as duplicates.
How can I solve it?
I can include more data to differentiate between descriptors, but.... This strategy will modify the clustering analysis?
When I assign the pharmacophoric descriptors as cliques using Networkx library GRAPH function. It just assign a part of them.
For example:
This means that data.points has informations for 11 descriptors. Then when I run:
So, for a model with 11 descriptors I just can save and graph 8 in G (Networkx Graph).
How can I solve it?
Could it be something related to the degrees of freedom for Networkx Graph?
The text was updated successfully, but these errors were encountered: