P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.
We should have tests that will ensure backward compatibility of p2rank.
This is important for further development as contributors may not know why are certain things in the code.
For example:
static String correctResidueCode(String residueCode) {
//MSE is only found as a molecular replacement for MET
//'non-standard', genetically encoded
if (residueCode=="MSE")
residueCode = "MET"
else if (residueCode=="MEN") // N-METHYL ASPARAGINE
residueCode = "ASP"
return residueCode
}
is this specific for certain dataset/protein, etc...
In the ideal scenario we should have also test for every non-standard/invalid data p2rank can consume and internally sanitize.
We should have tests that will ensure backward compatibility of p2rank. This is important for further development as contributors may not know why are certain things in the code.
For example:
is this specific for certain dataset/protein, etc...
In the ideal scenario we should have also test for every non-standard/invalid data p2rank can consume and internally sanitize.