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Hello,

I am trying to reproduce your results from the SMART-PMI paper. However, I am unable to determine the same compound complexity that was reported in the paper.

For example, the following SMILES (ClC1=CC=C2C(N=C(/C=C/C3=CC=CC(C@HCCC5=CC=CC=C5C(C)(C)O)=C3)C=C2)=C1) (MK-0476) was reported to have a complexity of 3.1, however, when I run this code I get output that looks like this:

MOLECULE PREDICTED OBSERVED
mol 1.71903 NA

I am using the latest version of MOE (2022) and Perl 5.3 in Linux. The terminal output of the command does not throw any obvious errors. However it looks like I may be missing an activity file of some sort, but I cannot figure out what that is referring to. Console outputs linked below

Is there anything I may be missing to get this code to work?

Thank you so much

console.txt
std_err.txt

test_smi.txt