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Bug in scaffold hop task from PMO benchmark #45

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MorganCThomas opened this issue May 17, 2024 · 0 comments
Open

Bug in scaffold hop task from PMO benchmark #45

MorganCThomas opened this issue May 17, 2024 · 0 comments
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@MorganCThomas
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MorganCThomas commented May 17, 2024 •
edited

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.
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