inst/unitTests/test_extractDrugALOGP.R

In BioMedR: Generating Various Molecular Representations for Chemicals, Proteins, DNAs/RNAs and Their Interactions

test_extrDrugALOGP = function() {
    smi = c('c1ccc2c(c1)oc(=O)c(C(CC(=O)C)c1ccc([N+](=O)[O-])cc1)c2O', 
            'c1(ccc(cc1)O)NC(=O)C', 
            'c1ccccc1NC(=O)C', 
            'n1nc(S(=O)(=O)N)sc1NC(=O)C', 
            'O=S(=O)(c1ccc(cc1)C(=O)C)NC(=O)NC1CCCCC1', 
            'CC(=O)NO')
    mol = readMolFromSmi(textConnection(smi), type = 'mol')
    dat = extrDrugALOGP(mol)
    checkEqualsNumeric(sum(as.matrix(dat)), 328.1937635, tolerance = 1e-4)
}