> What if you simply compute interatomic distances, and deduce bond existence
> and type from the distance values (and perhaps angles)?
> But such code it's probably already written somewhere, I think :)
OBMol::ConnectTheDots deduces connections based on interatomic distances with a
few constraints. For many formats, this can be done (without the more
time-consuming bond order perception) automatically.
Alex, if you give us a bit more information, we can give you some example code.
Hope that helps,
-Geoff
---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geo...@pitt.edu
web: http://hutchison.chem.pitt.edu/
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