ADL: Unable to assign MAP type to atom As and Xx

He demeatry demeatry at
Tue Sep 28 19:36:01 PDT 2010


I am using autodock4 for virtual screening against NCI diversity set II. I
download the SDF format of diversity set II and convert it to mol2 format
using Openbabel 2.2.3. However, when I was processing mol2 to pdbqt, the
message shew it unable to assign MAP type to atom As and Xx (some ligands
contains atom As or Xx), because there are no Gasteiger parameters available
for such atoms. NCI diversity set I does not have such phenomena. How can I
solve the problem?

Thanks a lot!

He Qinghua
College of Life Science and Technology
Southwest University for Nationalities
zip code:610041

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