Re: [Joelib-help] SMARTs for chirality

[joerg.wegner <joe...@we...>]

Maggie,

Frank,

 

is there a specific reason for using the old JOELib?

 

Have you tried the same with JOELib2?

 

Joerg

 

  _____  

Von: joe...@li...
[mailto:joe...@li...] Im Auftrag von Maggie Mu
Gesendet: Donnerstag, 20. Juli 2006 05:11
An: joe...@li...
Betreff: [Joelib-help] SMARTs for chirality

 

I would like to use SMARTs to search for chirality atom center. The
followings are the SMARTs I used.

 

[$([*@](~*)(~*)(*)*),$([*@H](*)(*)*),$([*@](~*)(*)*),$([*@H](~*)~*)]


[$([#6X4@](*)(*)(*)*),$([#6X4@H](*)(*)*)]

 

However, none of the two SMARTs works. The first SMARTs can be parsed
correctly but it cannot identify chiral carbon center. JOELib reported error
for the the second SMARTs. The chiral center of atoms in the given molecule
is setted correctly because IsChiral function of JOEAtom returns true for
the carbon atom.

 

I am using JOELib 2004/08/27 version. Any help is appreciated.

 

Best regards,

 

Frank

  

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