Update MCSS calculation

drewnutt / open_combind

Open-source docking pipeline leveraging pairwise statistics

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Update MCSS calculation #33

Closed drewnutt closed 8 months ago

drewnutt commented 8 months ago

Description

Updates the RMSD of MCSS calculation to work via atom maps in the CalcRMS function. This allows much more flexibility on the MCSS parameter side. We have added another MCSS parameter that is as similar to the original ComBind's MCSS setup as possible, this is termed 'relaxed'.

[x] Ready to go

codecov[bot] commented 8 months ago

Codecov Report

Merging #33 (413cf5c) into main (00d1608) will not change coverage. The diff coverage is 50.00%.

Additional details and impacted files