Add support for using other docking methods - Githubissues

drewnutt / open_combind

Open-source docking pipeline leveraging pairwise statistics

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Add support for using other docking methods #35

Closed drewnutt closed 8 months ago

drewnutt commented 8 months ago

Description

This adds instructions and scripts to allow use of docking methods other than GNINA.

Featurization now can look at any molecular property saved to a SDF file to save as a score, provided as newscore during the featurization step.

Adds:

USING-NEW-DOCKING-METHODS.md which enumerates the procedure for using Open-ComBind with a new scoring function
open_combind/stats_data/features_to_stats.py to calculate the similarity statistics for a set of docked poses (with ground truths)
open_combind/stats_data/docked_to_alpha.py to calculate the value of ``alpha'' for a set of docked poses (with ground truths)

Todos

[x] Open-ComBind supports new docking tool

Status

[x] Ready to go

codecov[bot] commented 8 months ago

Codecov Report

Merging #35 (4f01bcc) into main (7b87b62) will increase coverage by 0.86%. The diff coverage is 9.09%.

Additional details and impacted files