This is in regard to the pruneRmsThresh option which removes very
similar conformers.
If let's say numConfs is set to 10 and maxAttempts is set to 20 then it
will use UP TO 20 attempts to generate 10 conformers.
If too many conformers get rejected due to pruneRmsThresh then you will
end up with less than 10 conformers.
Or to put it another way, maxAttempts avoids you trying for ever to
generate conformers that are all the same and getting rejected!
Tim
On 17/12/2019 16:24, topgunhaides . wrote:
Hi guys,
Can anyone tell me more about the "maxAttempts" option in
"EmbedMultipleConfs"?
In the documentation, it says " maxAttempts: the maximum number of
attempts to try embedding".
Dose it mean the "maximum number of attempts" to generate each
conformer or to generate the total number of conformers specified by
"numConfs"? Or something else?
I need to generate a huge amount of conformers for each molecule, so I
want to know what is the proper "maxAttempts" to reach a balance
between accuracy and cost.
Thank you!
Best,
Leon
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