How to calculate AlogP and MW for 14 training set molecules? Is MW calculated with all atoms or without hydrogens atoms?
Created by Igor Tetko itetko You are welcome!
Best of luck! OK, thanks! Hi,
You can find the function to extract them in the code provided for the Target2035 challenge:
https://github.com/StructuralGenomicsConsortium/Target2035_Aircheck_Utils/tree/main/FingerPrintExtraction
Path:
StructuralGenomicsConsortium>Target2035_Aircheck_Utils>FingerPrintExtraction>ExtractingFingerprints.py>compute_molecular_properties(smiles)