Restrict the cavity output to user-defined residues / centroid

jr-marchand / caviar

// PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition

https://jr-marchand.github.io/caviar

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Restrict the cavity output to user-defined residues / centroid #10

Open jr-marchand opened 2 years ago

jr-marchand commented 2 years ago

Request via email:

Focus the cavity analysis only on certain residue(s) or on a centroid [x,y,z].

Easy hack, but needs a few more options and documentation:

restrict the post-processing to cavities with the user-defined residues
generate the search box around a user-defined (x,y,z) and size instead of automatically setting it at the center of the PDB

HBioquant commented 1 year ago

Hello, is there any script that can support this function? I just want to print the pocket score that I've defined by centroid and pocket radius in advance.