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how to address blank values in pmapper results
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Alexandre

Joined: 03 Sep 2014
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Link to postPosted: Wed Sep 03, 2014 8:57 pmPost subject: how to address blank values in pmapper results Reply with quote

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

Gabor
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Joined: 29 May 2005
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Link to postPosted: Thu Sep 04, 2014 2:46 pmPost subject: Reply with quote

Hi,

 

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

 

Regards,

Gabor

 

Alexandre

Joined: 03 Sep 2014
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Link to postPosted: Fri Sep 05, 2014 1:10 pmPost subject: Reply with quote

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.

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