> 정종영 wrote:
>> Hi,
>> I found that the xyz coordinates in conformer class are different from
>> coordinates in the original input sdf file.
>> Why does the loss of original cooridinates happen?
>> And how can I use Conformer with original coordinates in input file?
>> Jongyoung
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> Dear Jongyoung,
> can you give us an example of how you read in the multiconformer sd-file?
> I routinely read and write multiconformer sd-files and they seemed O.K.
> for me.
> Which version of the RDKit are you using?
> Cheers,
> Markus
>
>
>
>
Dear Markus,
This is the simple source to read sdf file.
...
SDMolSupplier ligandMolSup(fname, true, false);
ROMol *ligand = ligandMolSup.next();
int numOfAtom = ligand->getNumAtoms();
const Conformer conf = ligand->getConformer();
Point3D atomPoint;
for (int i=0; i<numOfAtom; i++){
atomPoint = conf.getAtomPos(i);
std::cout << atomPoint << std::endl;
}
.....
And I am using "Release_Q12010_1" version of RDKit.
Thank you Markus
Jongyoung
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