BBB_calculator.BBB_score

BBB_calculator.BBB_score(aro_r, ha, mw, hbd, hba, tpsa, pka)

BBB_score does the calculation from the gupta 2019 J Med Chem paper.

Parameters

• aro_r (int) – The number of aromatic rings.

• ha (int) – number of heavy atoms.

• mw (float) – molecular weight.

• hbd (int) – number of hydrogen bond donors.

• hba (int) – number of hydrogen bond acceptora.

• tpsa (float) – total polar surface area.

• pka (float) – pKa value.

Returns

The bbb score.

Return type

float