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Hello,
I have installed and run the tutorial sets both benchmarked and screening. So far so good, I have noticed that in the resulting file database_predcitions.csv
I only have 1 molecule from MCule. What are the parameters to tweak to produce more results?
Many thanks
Hello,
I have tested PyRMD on a databases to be screened that contains roughly 20 000 molecules.
I have noticed that the results I get are only 700. Is there a particular reason why I don't get all the 20 000 original molecules with their correspective predicted RMD_scores?
Many thanks
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