Fix #17 (--scoreOnly command line option)

rdkit / shape-it

Updated version of Silicos-it's shape-based alignment tool

MIT License

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Fix #17 (--scoreOnly command line option) #18

Closed jc32173 closed 8 months ago

jc32173 commented 8 months ago

Fix issue #17 When shape-it is run from the command line with the --scoreOnly option, the bestSolution object which stores the results was never updated, which caused 0 and nan values in the scores file.

iwatobipen commented 8 months ago

Thanks!