def CalculateEstateVSA(mol, bins=None):
"""
#################################################################
MOE-type descriptors using Estate indices and surface area
contributions.
estateBins=[-0.390,0.290,0.717,1.165,1.540,1.807,2.05,4.69,9.17,15.0]
You can specify your own bins to compute some descriptors
Usage:
result=CalculateEstateVSA(mol)
Input: mol is a molecule object
Output: result is a dict form
#################################################################
"""
temp = EVSA.EState_VSA_(mol, bins, force=1)
res = {}
for i, j in enumerate(temp):
res['EstateVSA' + str(i)] = round(j, 3)
return res
def CalculateEstateVSA(mol, bins=None):
"""
MOE-type descriptors using Estate indices and surface area
contributions.
"""
temp = EVSA.EState_VSA_(mol, bins, force=1)
res = {}
for i, j in enumerate(temp):
res['EstateVSA' + str(i)] = round(j, 3)
return res
def CalculateEstateVSA(mol: Chem.Mol, bins: List[float] = None) -> dict:
"""Get MOE-type descriptors using Estate indices and SA contributions.
:param bins: interval boundaries used in the P_VSA calculation.
The default Estate bins are [-0.390,0.290,0.717,1.165,1.540,1.807,2.05,4.69,9.17,15.0].
"""
temp = EVSA.EState_VSA_(mol, bins, force=1)
res = {}
for i, j in enumerate(temp):
res[f'EstateVSA{i}'] = round(j, 3)
return res
def compute_MOE_descriptors(self):
"""compute the MOE-type descriptors.
Ref:???
Returns:
MOE_dict: MOE dictionary, data type: float
"""
assert type(self.Molecule) == Chem.rdchem.Mol
MOE_dict = {}
SlogP_VSA_names = []
for i in range(1, 13):
SlogP_VSA_names.append('SlogP_VSA' + str(i))
MOE_dict.update(
dict(zip(SlogP_VSA_names, rdDesc.SlogP_VSA_(self.Molecule))))
SMR_VSA_names = []
for i in range(1, 11):
SMR_VSA_names.append('SMR_VSA' + str(i))
MOE_dict.update(
dict(zip(SMR_VSA_names, rdDesc.SMR_VSA_(self.Molecule))))
PEOE_VSA_names = []
for i in range(1, 15):
PEOE_VSA_names.append('PEOE_VSA' + str(i))
MOE_dict.update(
dict(zip(PEOE_VSA_names, rdDesc.PEOE_VSA_(self.Molecule))))
EState_VSA_names = []
for i in range(1, 12):
EState_VSA_names.append('EState_VSA' + str(i))
MOE_dict.update(
dict(zip(EState_VSA_names, EState.EState_VSA_(self.Molecule))))
VSA_EState_names = []
for i in range(1, 12):
VSA_EState_names.append('VSA_EState' + str(i))
MOE_dict.update(
dict(zip(VSA_EState_names, EState.VSA_EState_(self.Molecule))))
return MOE_dict
def CalculateEstateVSA(mol, bins=None):
temp = EVSA.EState_VSA_(mol, bins, force=1)
res = {}
for i, j in enumerate(temp):
res['EstateVSA' + str(i)] = round(j, 3)
return res