Francesco Napolitano wrote:
> I have a problem. I want to convert a number of smiles to binary
> fingerprints using babel. Trying "babel mols.smi -ofpt -xhfFP2" will
> also output information about sabstructures and similarities which I did
> not expect and don't need. Is there a way to just get th
I finally found an answer here:
http://www.dalkescientific.com/writings/diary/archive/2008/06/27/generating_fingerprints_with_openbabel.html
This seems to confirm my idea that there's a problem with babel aim and
actual implementation concerning fpt format. The documentation talks
about a format c
Hi everybody.
I have a problem. I want to convert a number of smiles to binary
fingerprints using babel. Trying "babel mols.smi -ofpt -xhfFP2" will
also output information about sabstructures and similarities which I did
not expect and don't need. Is there a way to just get the converted
molecules
