Dear Hannes,
in that case they are computed on the fly. Passing them in is a way to
same time if you invoke GetO3A multiple times with the same molecules,
just different conformations.
Cheers,
p.
On 05/26/17 15:53, Hannes Loeffler wrote:
On Thu, 25 May 2017 10:25:36 +0100
Paolo Tosco <paolo.to...@unito.it> wrote:
Dear Hannes,
the Open3DALIGN algorithm is described here:
/Journal of Computer-Aided Molecular Design/ *2011*, /25/, 777-783
doi <http://dx.doi.org/10.1007/s10822-011-9462-9>
Cheers,
p.
Many thanks. This is really useful.
But what happens if the parameters prbPyMMFFMolProperties and
refPyMMFFMolProperties are not set (they are both None by default)?
Many thanks,
Hannes.
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