hello evryone,
How FP4 and MACCS fingerprints differ from each other ?
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As a disclaimer, I'm an amazingly poor excuse for a chemist. In this
case, I'm simply a programming resource in a research project so
please forgive any amateur mistakes or abuses of terminology. The
project is being done in Python using pybel.
As part of our process, we will be doing a scf calc
Dear Francis,
I've exactly the same problem with Mychem. I'm using the following
solution:
#include "fingerprints/finger2.cpp"
#include "fingerprints/finger3.cpp"
Try to include the cpp file of the format you are using.
Cheers,
Jerome
On sam., 2012-05-12 at 15:04 +, Gaudreault, Francis wro
