def CheckCNS(mol, detail=False, showSMILES=False):
"""
Check mol under CNS
Reference:
Jeffrey, Phil, and Scott Summerfield.
Neurobiol Dis, 37.1 (2010): 33-37.
Rule details:
135 <= weight <= 582
-0.2 <= logP <= 6.1
nha <= 5
nhd <= 3
3 <= TPSA <= 118
:param mol: molecule
:type mol: rdkit.Chem.rdchem.Mol
:param detail: Control returning specific infomation or not, defaults to False
:type detail: bool, optional
:param showSMILES: Control returning SMILES or not, defaults to False
:type showSMILES: bool, optional
:return: Result after scanning. If detail has been set to False, only return 'Disposed' and 'nViolate', otherwise exrta returning each property
:rtype: `dict`
"""
#Calculate required properties of REOS
MW = molproperty.CalculateMolWeight(mol)
logP = molproperty.CalculateLogP(mol)
nHD = molproperty.CalculateNumHDonors(mol)
nHA = molproperty.CalculateNumHAcceptors(mol)
tPSA = molproperty.CalculateTPSA(mol)
#Determine whether the molecular match each rule
aMW = (135 <= MW <= 582)
alogP = (-0.2 <= logP <= 6.1)
anHD = (nHD <= 3)
anHA = (nHA <= 5)
atPSA = (3 <= tPSA <= 118)
#Give the advice
if (aMW & alogP & anHD & anHA & atPSA):
disposed = 'Accepted'
else:
disposed = 'Rejected'
#Count the number of violated rules
nviolate = 5 - (aMW + alogP + anHD + anHA + atPSA)
#res
if detail:
items = ['MW', 'logP', 'nHD', 'nHA', 'tPSA', 'Disposed', 'nViolate']
vals = (MW, logP, nHD, nHA, tPSA, disposed, nviolate)
else:
items = ['Disposed', 'nViolate']
vals = (disposed, nviolate)
dic = {'SMILES': Chem.MolToSmiles(mol)} if showSMILES else {}
dic.update(dict(zip(items, vals)))
return dic
def CheckXuRule(mol, detail=False, showSMILES=False):
"""
Check molecular under Xu's rule
Reference:
Rule details:
nhd <= 5
nha <= 10
3 <= rot <= 35
1 <= nring <= 7
10 <= nhev <= 50
:param mol: molecule
:type mol: rdkit.Chem.rdchem.Mol
:param detail: Control returning specific infomation or not, defaults to False
:type detail: bool, optional
:param showSMILES: Control returning SMILES or not, defaults to False
:type showSMILES: bool, optional
:return: Result after scanning. If detail has been set to False, only return 'Disposed' and 'nViolate', otherwise exrta returning each property
:rtype: `dict`
"""
#Calculate required properties of Xu's rule
nHD = molproperty.CalculateNumHDonors(mol)
nHA = molproperty.CalculateNumHAcceptors(mol)
nRot = molproperty.CalculateNumRotatableBonds(mol)
nRing = molproperty.CalculateNumRing(mol)
nHev = molproperty.CalculateNumHeavyAtom(mol)
#Determine whether the molecular match each rule
anHD = (nHD <= 5)
anHA = (nHA <= 10)
anRot = (3 <= nRot <= 35)
anRing = (1 <= nRing <= 7)
anHev = (10 <= nHev <= 50)
#Give the advice
if (anHD & anHA & anRot & anRing & anHev):
disposed = 'Accepted'
else:
disposed = 'Rejected'
#Count the number of violated rules
nviolate = 5 - (anHD + anHA + anRot + anRing + anHev)
#res
if detail:
items = ['nHD', 'nHA', 'nRot', 'nRing', 'nHev', 'Disposed', 'nViolate']
vals = (nHD, nHA, nRot, nRing, nHev, disposed, nviolate)
else:
items = ['Disposed', 'nViolate']
vals = (disposed, nviolate)
dic = {'SMILES': Chem.MolToSmiles(mol)} if showSMILES else {}
dic.update(dict(zip(items, vals)))
return dic
def CheckRo2(mol, detail=False, showSMILES=False):
"""
Check molecular under RO2
Ref.:
Goldberg, Frederick W., et al.
Drug Discovery Today 20.1 (2015): 11-17.
Rule details:
MW <= 200
Logp <= 2
NHD <= 2
NHA <= 4
:param mol: molecule
:type mol: rdkit.Chem.rdchem.Mol
:param detail: Control returning specific infomation or not, defaults to False
:type detail: bool, optional
:param showSMILES: Control returning SMILES or not, defaults to False
:type showSMILES: bool, optional
:return: Result after scanning. If detail has been set to False, only return 'Disposed' and 'nViolate', otherwise exrta returning each property
:rtype: `dict`
"""
#Calculate required properties of REOS
MW = molproperty.CalculateMolWeight(mol)
logP = molproperty.CalculateLogP(mol)
nHD = molproperty.CalculateNumHDonors(mol)
nHA = molproperty.CalculateNumHAcceptors(mol)
#Determine whether the molecular match each rule
aMW = (MW <= 200)
alogP = (logP <= 2)
anHD = (nHD <= 2)
anHA = (nHA <= 4)
#Give the advice
if (aMW & alogP & anHD & anHA):
disposed = 'Accepted'
else:
disposed = 'Rejected'
#Count the number of violated rules
nviolate = 4 - (aMW + alogP + anHD + anHA)
#res
if detail:
items = ['MW', 'logP', 'nHD', 'nHA', 'Disposed', 'nViolate']
vals = (MW, logP, nHD, nHA, disposed, nviolate)
else:
items = ['Disposed', 'nViolate']
vals = (disposed, nviolate)
dic = {'SMILES': Chem.MolToSmiles(mol)} if showSMILES else {}
dic.update(dict(zip(items, vals)))
return dic
def CheckLipinskiRule(mol, detail=False, showSMILES=False):
"""
Check molecular under Lipinski's rule
Reference:
Lipinski, Christopher A., et al.
Advanced drug delivery reviews 23.1-3 (1997): 3-25.
Rule details:
MW <= 500(Da)
logP <= 5
nHD <= 5
nHA <= 10
:param mol: molecule
:type mol: rdkit.Chem.rdchem.Mol
:param detail: Control returning specific infomation or not, defaults to False
:type detail: bool, optional
:param showSMILES: Control returning SMILES or not, defaults to False
:type showSMILES: bool, optional
:return: Result after scanning. If detail has been set to False, only return 'Disposed' and 'nViolate', otherwise exrta returning each property
:rtype: `dict`
"""
#Calculate required properties of Lipinskin's rule
MW = molproperty.CalculateMolWeight(mol)
logP = molproperty.CalculateLogP(mol)
nHD = molproperty.CalculateNumHDonors(mol)
nHA = molproperty.CalculateNumHAcceptors(mol)
#Determine whether the molecular match each rule
aw = (MW <= 500)
alogp = (logP <= 5)
anhd = (nHD <= 5)
anha = (nHA <= 10)
#Count the number of matched rules
nviolate = 4 - (aw + alogp + anhd + anha)
#Give the disposed
if nviolate >= 2:
disposed = 'Rejected'
else:
disposed = 'Accepted'
if detail:
items = ['MW', 'logP', 'nHD', 'nHA', 'Disposed', 'nViolate']
vals = [MW, logP, nHD, nHA, disposed, nviolate]
else:
items = ['Disposed', 'nViolate']
vals = (disposed, nviolate)
dic = {'SMILES': Chem.MolToSmiles(mol)} if showSMILES else {}
dic.update(dict(zip(items, vals)))
return dic
def CheckRo4(mol, detail=False, showSMILES=False):
"""
Referenece:
Rule details:
MW <= 400
logP <= 4
nHD <= 4
nHA <= 8
TPSA <= 120
:param mol: molecule
:type mol: rdkit.Chem.rdchem.Mol
:param detail: Control returning specific infomation or not, defaults to False
:type detail: bool, optional
:param showSMILES: Control returning SMILES or not, defaults to False
:type showSMILES: bool, optional
:return: Result after scanning. If detail has been set to False, only return 'Disposed' and 'nViolate', otherwise exrta returning each property
:rtype: `dict`
"""
#Calculate required properties of REOS
MW = molproperty.CalculateMolWeight(mol)
logP = molproperty.CalculateLogP(mol)
nHD = molproperty.CalculateNumHDonors(mol)
nHA = molproperty.CalculateNumHAcceptors(mol)
tPSA = molproperty.CalculateTPSA(mol)
#Determine whether the molecular match each rule
aMW = (MW <= 400)
alogP = (logP <= 4)
anHD = (nHD <= 4)
anHA = (nHA <= 8)
atPSA = (tPSA <= 120)
#Give the advice
if (aMW & alogP & anHD & anHA & atPSA):
disposed = 'Accepted'
else:
disposed = 'Rejected'
#Count the number of violated rules
nviolate = 5 - (anHD + anHA + aMW + alogP + atPSA)
#res
if detail:
items = ['MW', 'logP', 'nHD', 'nHA', 'tPSA', 'Disposed', 'nViolate']
vals = (MW, logP, nHD, nHA, tPSA, disposed, nviolate)
else:
items = ['Disposed', 'nViolate']
vals = (disposed, nviolate)
dic = {'SMILES': Chem.MolToSmiles(mol)} if showSMILES else {}
dic.update(dict(zip(items, vals)))
return dic
def CheckRo3(mol, detail=False, showSMILES=False):
"""
Check molecular under Ro3
Ref.:
Congreve, Miles, et al.
Drug discovery today 19.8 (2003): 876-877.
Rule details:
MW <= 300
-3 <= logP <= 3
NHD <= 3
NHA <= 6
PSA <= 60
nRot <= 3
:param mol: molecule
:type mol: rdkit.Chem.rdchem.Mol
:param detail: Control returning specific infomation or not, defaults to False
:type detail: bool, optional
:param showSMILES: Control returning SMILES or not, defaults to False
:type showSMILES: bool, optional
:return: Result after scanning. If detail has been set to False, only return 'Disposed' and 'nViolate', otherwise exrta returning each property
:rtype: `dict`
"""
#Calculate required properties of REOS
MW = molproperty.CalculateMolWeight(mol)
logP = molproperty.CalculateLogP(mol)
nHD = molproperty.CalculateNumHDonors(mol)
nHA = molproperty.CalculateNumHAcceptors(mol)
tPSA = molproperty.CalculateTPSA(mol)
nRot = molproperty.CalculateNumRotatableBonds(mol)
#Determine whether the molecular match each rule
aMW = (MW <= 300)
alogP = (-3 <= logP <= 3)
anHD = (nHD <= 3)
anHA = (nHA <= 6)
atPSA = (tPSA <= 60)
aRot = (nRot <= 3)
#Give the advice
if (aMW & alogP & anHD & anHA & atPSA & anRot):
disposed = 'Accepted'
else:
disposed = 'Rejected'
#Count the number of violated rules
nviolate = 6 - (aMW + alogP + anHD + anHA + atPSA + anRot)
#res
if detail:
items = [
'MW', 'logP', 'nHD', 'nHA', 'tPSA', 'nRot', 'Disposed', 'nViolate'
]
vals = (MW, logP, nHD, nHA, tPSA, nRot, disposed, nviolate)
else:
items = ['Disposed', 'nViolate']
vals = (disposed, nviolate)
dic = {'SMILES': Chem.MolToSmiles(mol)} if showSMILES else {}
dic.update(dict(zip(items, vals)))
return dic
def CheckREOS(mol, detail=False, showSMILES=False):
"""
Check molecular under REOS program
Reference:
Walters, W. Patrick, and Mark Namchuk.
Nat Rev Drug Discov, 2.4 (2003): 259.
Rule details:
200 <= MW <= 500
-5 <= logP <= 5
nHD <= 5
nHA <= 10
nRot <= 8
TPSA <= 150
-4 <= fChar <= 4
:param mol: molecule
:type mol: rdkit.Chem.rdchem.Mol
:param detail: Control returning specific infomation or not, defaults to False
:type detail: bool, optional
:param showSMILES: Control returning SMILES or not, defaults to False
:type showSMILES: bool, optional
:return: Result after scanning. If detail has been set to False, only return 'Disposed' and 'nViolate', otherwise exrta returning each property
:rtype: `dict`
"""
#Calculate required properties of REOS
MW = molproperty.CalculateMolWeight(mol)
logP = molproperty.CalculateLogP(mol)
nHD = molproperty.CalculateNumHDonors(mol)
nHA = molproperty.CalculateNumHAcceptors(mol)
nRot = molproperty.CalculateNumRotatableBonds(mol)
TPSA = molproperty.CalculateTPSA(mol)
fChar = molproperty.CalculateMolFCharge(mol)
#Determine whether the molecular match each rule
amw = (200 <= MW <= 500)
alogP = (-5 <= logP <= 5)
anhd = (nHD <= 5)
anha = (nHA <= 10)
anrot = (nRot <= 8)
atpsa = (TPSA <= 150)
afchar = (-4 <= fChar <= 4)
#Give the advice
if (amw & alogP & anhd & anha & anrot & atpsa & afchar):
disposed = 'Accepted'
else:
disposed = 'Rejected'
#Count the number of violated rules
nviolate = 7 - (amw + alogP + anhd + anha + anrot + atpsa + afchar)
#Res
if detail:
items = [
'MW', 'logP', 'nHD', 'nHA', 'nRot', 'TPSA', 'fChar', 'Disposed',
'nViolate'
]
vals = (MW, logP, nHD, nHA, nRot, TPSA, fChar, disposed, nviolate)
else:
items = ['Disposed', 'nViolate']
vals = (disposed, nviolate)
dic = {'SMILES': Chem.MolToSmiles(mol)} if showSMILES else {}
dic.update(dict(zip(items, vals)))
return dic
def CheckBeyondRo5(mol, detail=False, showSMILES=False):
"""
Check molecular under beyond Ro5
Reference:
Doak, Bradley C., et al.
journal of medicinal chemistry 59.6 (2015): 2312-2327.
Rule details:
MW <= 1000
-2 <= logP <= 10
nHD <= 6
nHA <= 15
PSA <= 250
nRot <= 20
:param mol: molecule
:type mol: rdkit.Chem.rdchem.Mol
:param detail: Control returning specific infomation or not, defaults to False
:type detail: bool, optional
:param showSMILES: Control returning SMILES or not, defaults to False
:type showSMILES: bool, optional
:return: Result after scanning. If detail has been set to False, only return 'Disposed' and 'nViolate', otherwise exrta returning each property
:rtype: `dict`
"""
#Calculate required properties of Lipinskin's rule
MW = molproperty.CalculateMolWeight(mol)
logP = molproperty.CalculateLogP(mol)
nHD = molproperty.CalculateNumHDonors(mol)
nHA = molproperty.CalculateNumHAcceptors(mol)
PSA = molproperty.CalculateTPSA(mol)
nRot = molproperty.CalculateNumRotatableBonds(mol)
#Determine whether the molecular match each rule
aMW = (MW <= 1000)
alogP = (-2 <= logP <= 10)
anHD = (nHD <= 6)
anHA = (nHA <= 15)
aPSA = (PSA <= 250)
aRot = (nRot <= 20)
#Check whether mol pass the whole rules
if (aMW & alogP & anHD & anHA & aRot & aPSA):
disposed = 'Accepted'
else:
disposed = 'Rejected'
#Count the number of violated rules
nviolate = 6 - (aMW + alogP + anHD + anHA + aRot + aPSA)
if detail:
items = [
'MW', 'logP', 'nHD', 'nHA', 'PSA', 'nRot', 'Disposed', 'nViolate'
]
vals = (MW, logP, nHD, nHA, PSA, nRot, disposed, nviolate)
else:
items = ['Disposed', 'nViolate']
vals = (disposed, nviolate)
dic = {'SMILES': Chem.MolToSmiles(mol)} if showSMILES else {}
dic.update(dict(zip(items, vals)))
return dic
