Bug in scaffold hop task from PMO benchmark

MorganCThomas / MolScore

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

MIT License

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Bug in scaffold hop task from PMO benchmark #45

Open MorganCThomas opened 5 months ago

MorganCThomas commented 5 months ago

One of the SMARTS strings has been 'unicoded' in the configuration file.

Current: "[#6]-[#6]-[#6]-[#8]-[#6]\u223c[#6]\u223c[#6]\u223c[#6]\u223c[#6]-[#7]-c1ccc2ncsc2c1" Correct: "[#6]-[#6]-[#6]-[#8]-[#6]\~[#6]\~[#6]\~[#6]\~[#6]-[#7]-c1ccc2ncsc2c1"

This leads to incorrect interpretation of the SMARTS. I would like to find the route cause of this to prevent it happening again, in the meantime the config can be changed manually.