Re: [Open Babel] Find Mol atom with attribute

2013-02-02 Thread andi
>Hmmmlooking at the code (line 1364 at >http://openbabel.svn.sourceforge.net/viewvc/openbabel/openbabel/trunk/src/mol.cpp?>revision=4677&view=markup&pathrev=4677) > >I don't see generic data being copied. Looking at the source file from the link you provided it, on line 1385 function *AddAtom

Re: [Open Babel] Find Mol atom with attribute

2013-02-02 Thread Noel O'Boyle
Hmmmlooking at the code (line 1364 at http://openbabel.svn.sourceforge.net/viewvc/openbabel/openbabel/trunk/src/mol.cpp?revision=4677&view=markup&pathrev=4677) I don't see generic data being copied. What specifically do you want copied? (i.e. what type of generic data?) - Noel On 2 February

Re: [Open Babel] Find Mol atom with attribute

2013-02-02 Thread andi
Hi Noel, Much appreciate the insight. As far as the atom stereo, I don't believe it will effect my application in any way, and *as long as the generic data gets copied from the atom in otherMol to the newAtom in currentMol*. From my understanding this is the case, can you confirm this? Th

Re: [Open Babel] Find Mol atom with attribute

2013-02-02 Thread Noel O'Boyle
I was doing this recently, and used your method. The atom in 'mol' will still be the same as before the addition, so you can just remember its identity. The atom in otherMol had a particular Index (GetIdx()). If you add the number of atoms in the original 'mol' to this index, you can find its Index

[Open Babel] Find Mol atom with attribute

2013-02-02 Thread andi
Hi all, I have this problem where i need to combine two molecules at some specific atom - one from one molecule, and one from the other. The way i do this is attach a flag via generic data to both atoms before I do something like *mol += otherMol*. My question is, now I iterate over all the ato