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Networkx not add all the descriptors as cliques #5

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AngelRuizMoreno opened this issue Aug 9, 2018 · 1 comment
Open

Networkx not add all the descriptors as cliques #5

AngelRuizMoreno opened this issue Aug 9, 2018 · 1 comment
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@AngelRuizMoreno
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AngelRuizMoreno commented Aug 9, 2018

When I assign the pharmacophoric descriptors as cliques using Networkx library GRAPH function. It just assign a part of them.

For example:

data=phr.Descriptors (input_file=benchmark,select='enabled')
print (len (data.points))
11

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?

@AngelRuizMoreno AngelRuizMoreno added the bug Something isn't working label Aug 9, 2018
@AngelRuizMoreno AngelRuizMoreno self-assigned this Aug 9, 2018
@AngelRuizMoreno AngelRuizMoreno added question Further information is requested and removed bug Something isn't working labels Aug 9, 2018
@AngelRuizMoreno
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AngelRuizMoreno commented Aug 9, 2018

I found the problem.

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?

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