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 Post subject: create pdbqt files
PostPosted: Mon Feb 18, 2013 10:18 am 
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Joined: Mon Feb 18, 2013 9:57 am
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Dear all,
I am unable to convert any sort of files of the following molecule (3-methyl-[1,2,4]triazolo[3,4-a]phthalazine) into a correct pdbqt file format to be docked. in particular the pdbqt file of this ligand shows an incorrect bond between the two opposite carbons of the triazolo ring and hydrogenated nitrogen within the same triazolo ring, which is absolutely false.
this happens whatever is the original format of the molecule.
any suggestions would bemuch appreciated.
Really happy for any further info.
the smile of the moleucle is C1=CC=CC3=C1C2=NN=C(C)[N]2N=C3
thank you very much
Best wishes,
Nicola


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