Can't reproduce results

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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@H](SCC4(CC4)CC(O)=O)CCC5=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](https://github.com/Merck/compoundcomplexity/files/9104853/console.txt)
[std_err.txt](https://github.com/Merck/compoundcomplexity/files/9104860/std_err.txt)

[test_smi.txt](https://github.com/Merck/compoundcomplexity/files/9104855/test_smi.txt)

Start by reviewing the attached console.txt and std_err.txt alongside test_smi.txt and the reported command context. Check how the Perl implementation consumes the supplied SMILES and whether an activity file is required. Done means identifying the cause of the differing complexity and documenting or fixing the steps needed to reproduce the paper's result.

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