Dear Evgueni,
> 2008/8/17 Evgueni Kolossov <ekolos...@gmail.com>
>>
>> Thanks Greg,
>>
>> But this is not enough:
>>
>> unsigned int minRingSize=ringInfo->
>>>
>>> minAtomRingSize(atomIdx);
>>> for(VECT_INT_VECT_CI ringIt=ringInfo->atomRings().begin();
>>> ringIt!=ringInfo->atomRings().end();++ringIt){
>>> if(ringIt->size()==minRingSize){
>>> if(std::find(ringIt->begin(),ringIt->end(),atomIdx)!=ringIt->end()){
>>> // our atom is in this ring; do something
>>> }
>>> }
>>> }
>>> }
>>
>> In this case we got an iterator (ringIt) which is itself a vector (if I am
>> right) of Ring atoms.
It's a vector of ring atom indices. You can use these to get the
corresponding atoms from the molecule.
>> So to do something with atoms inside this ring we need somehow iterate
>> through the atoms...
>> Can you show how to do this?
>> I have tried to do it this way:
>> for (unsighed int i=0; i<minRingSize; i++)
>> {
>> RDKit::Atom * pAtom = mol.getAtomWithIdx(ringIt[i]) ;
>> ..........
>> }
>> but this is not working.
Here's a sample that is actually tested. It's now part of the getting
started in C++ sample code. We loop over all atom rings, then grab
each atom in the 5-rings and test to see if it's aromatic.
I think this, combined with the earlier stuff I posted, should get you started:
---------------
mol=SmilesToMol("C1CC2=C(C1)C1=C(NC3=C1C=CC=C3)C=C2");
ringInfo = mol->getRingInfo();
atomRings=ringInfo->atomRings();
unsigned int nMatchingAtoms=0;
for(VECT_INT_VECT_CI ringIt=atomRings.begin();
ringIt!=atomRings.end();++ringIt){
if(ringIt->size()!=5){
continue;
}
bool isAromatic=true;
for(INT_VECT_CI atomIt=ringIt->begin();
atomIt!=ringIt->end();++atomIt){
if(!mol->getAtomWithIdx(*atomIt)->getIsAromatic()){
isAromatic=false;
break;
}
}
if(isAromatic){
nMatchingAtoms+=5;
}
}
TEST_ASSERT(nMatchingAtoms==5);
---------------
Best Regards,
-greg
