This PR contains the code needed to do substrate positioning index (SPI) calculations. This functionality is exposed through the function enzy_htp.analysis.spi_metric(), which is implemented in this PR. There is also an accompanying structure_operation.closest_n_residues() that helps to make spi calculations easier.
This PR contains the code needed to do substrate positioning index (SPI) calculations. This functionality is exposed through the function
enzy_htp.analysis.spi_metric(), which is implemented in this PR. There is also an accompanyingstructure_operation.closest_n_residues()that helps to make spi calculations easier.