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PostPosted: Fri Feb 07, 2014 10:04 am 
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I use a pqr file (contain atomic charges) to generate the input pdbqt file through python script.
And I got this error:
ValueError: Could not find atomic number for 1 1

It is strange because I can work with my pdb file, which looks exactly the same with the attached pqr file except for the last two column.


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PostPosted: Tue Mar 18, 2014 9:59 am 
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Seems the prepare_receptor script doesn't like pqr file.
This problem is solved by using a pdbq file.


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PostPosted: Fri Dec 26, 2014 6:44 am 
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I also had problem using prepare_receptor. I also used pdbqt file bit it cannot resolve it. Plz give me some suggestions.


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