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rs-station / matchmaps

https://rs-station.github.io/matchmaps/
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Add `--unmasked-radius` parameter to change the behavior of the unmasked difference map #27

Closed dennisbrookner closed 10 months ago

dennisbrookner commented 10 months ago

This PR adds to matchmaps and matchmaps.mr the option the parameter --unmasked-radius.

Using this flag does not change the behavior of the main difference map produced by these utilities. It does, however, change the behavior of the _unmasked difference map. That map will now contain voxels up to --unmasked-radius Angstroms away from the protein model. This change will help in the identification of bound ligands via matchmaps; bound ligands, by definition, lie outside of the protein model, and as such sometimes get solvent masked away by matchmaps!