how to address blank values in pmapper results

User 1e237584a2

03-09-2014 19:57:31

Hi there, I'm new in Virtual screening world and excuse me if the answer  sound silly.


ok...I'm trying to get the atoms properties of a certain molecule (in attachment) by using PMAPPER. I've used the example pharma-calc.xml and so I obtained as result: r;r;r;r;r;r;a/d;;a;a;h;d;a;h;r;r;r;r;r;r;;a;a;d. As you can see there are two blanks in the result. The question is: why did I get a blank result? The atom 21, as instance, is a sulfur bonded to 4 atoms (C,N,O,O). Can I map a configuration to address this problem?


Thanks

ChemAxon 8b644e6bf4

04-09-2014 13:46:47

Hi,


 


Blank means that the given atom belongs to none of the pharmacophore classes defined in the config.


 


Regards,


Gabor


 

User 1e237584a2

05-09-2014 12:10:30










gimre wrote:

Hi,


 


Blank means that the given atom belongs to none of the pharmacophore classes defined in the config.


 


Regards,


Gabor


 



Thanks. For now I think it is enough.