Re: [Open Babel] Setting Aromaticity

[andi <ad...@mi...>]

After changing the bond order back to regular values (ie. bond order: 1, 2
3), when I try to detect the aromaticity, it still does not consider any of
the bonds to be aromatic.

mols[0]->BeginModify();
    FOR_BONDS_OF_MOL(b, mols[0]) {
        if (b->GetBondOrder() == 10) 
            b->SetBondOrder(1);
        else if( b->GetBondOrder() == 11)
            b->SetBondOrder(2);
        else if ( b->GetBondOrder() == 12 ) 
            b->SetBondOrder(3);
    }
    mols[0]->EndModify();


Is this not a correct way to do the begin and end modify function call?

Thanks,

Andi

Quinazoline is the molecule I am testing.
http://forums.openbabel.org/file/n3460579/Quinazoline.png 


--
View this message in context: http://forums.openbabel.org/Setting-Aromaticity-tp3416960p3460579.html
Sent from the General discussion mailing list archive at Nabble.com.