Invalid pH error Ligprep

#1

Hi,

I have been trying to use knime to create a library of ligands and use the Ligprep node to prepare the structures to use them in glide.
However, I can not seem to edit the settings of the Ligprep node.
An error ‘Invalid pH value specified (must be between 0.0 and 14.0)’ is displayed after clicking Ok, even if I did not change any settings at all or if I selected the ionization option ‘Do not change’.
Is this a bug or am I doing something wrong?

Lars

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#2

Hi Lars,

Could you please check the regional setting on your machine and see if a comma is used as a decimal separator? We have seen a similar issue and by changing the decimal separator to a dot instead of a comma, this resolved the issue.
Could you please check to see if this would also work out ok for you?
Also just a quick note to say that for any questions specific to any of the Schrodinger nodes, please feel free to contact Schrodinger’s support team by emailing: help@schrodinger.com and we would be happy to help further anytime.

Many thanks,

Katalin

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