fix biotransformer parsing
@@ -50,8 +50,11 @@ public interface BioTransformerAnnotation extends CompoundDBAnnotation {
final double mz = ionType.getMZ(MolecularFormulaManipulator.getMass(neutralFormula,
MolecularFormulaManipulator.MonoIsotopic));
+ final String strLogP = lineValues[ALOGP_INDEX];
+ final Float alogP = strLogP != null && !strLogP.isEmpty() ? Float.valueOf(strLogP) : null;
+
return new BioTransformerAnnotationImpl(MolecularFormulaManipulator.getString(neutralFormula),
mz, ionType, smiles, lineValues[INCHI_INDEX], lineValues[REACTION_INDEX],
- lineValues[ENZYME_INDEX], Float.valueOf(lineValues[ALOGP_INDEX]));
+ lineValues[ENZYME_INDEX], alogP);
}
}
