def parseRightTerminal(self, peeledStr):
# parse the right terminal
try:
res, start, end = BigSmilesPattern._closer.scanString(
peeledStr).__next__()
except:
errorMsg(
self.rawStr,
len(self.rawStr) - 1, 'Error',
'unrecognized element encountered during parsing the right bonding descriptor'
)
raise BigSMILES_StoObjError
if 'BigSMILES_Bondtype' not in res.keys():
self.rightEnd = None
else:
try:
self.rightEnd = BigSMILES_Bond(res,
S_bond='u',
Bond_Dict=self.Bond_Dict,
item=None)
except:
self.tmpHolder = len(res.rawStr)
raise BigSMILES_BondInconsistencyError
if len(res.rawStr) > 0:
peeledStr = peeledStr[:-len(res.rawStr)]
else:
peeledStr = peeledStr[:]
return peeledStr
def parseError(self,tmpStr,base_pos,pos):
if tmpStr[0] == '(':
#raise Exception(errorMsg(self.rawStr,base_pos+pos,'unbalanced parenthesis'))
print(errorMsg(self.rawStr,base_pos+pos,'Error','in parsing branch, unbalanced parenthesis or illegal expression within branch'))
raise SmilesError
elif tmpStr[0] == ')':
print(errorMsg(self.rawStr,base_pos+pos,'Error','unbalanced parenthesis'))
raise SmilesError
else:
#raise Exception(errorMsg(self.rawStr,base_pos+pos,'cannot recognize element'))
print(errorMsg(self.rawStr,base_pos+pos,'Error','cannot recognize element'))
raise SmilesError
def parseRightTerminal(self, peeledStr):
# parse the right terminal
try:
res, start, end = BigSmilesPattern._closer.scanString(
peeledStr).__next__()
except:
print(
errorMsg(
self.rawStr,
len(self.rawStr) - 1, 'Error',
'unrecognized element encountered during parsing the right bonding descriptor'
))
raise BigSMILES_StoObjError
if res.rawStr == '':
self.rightEnd = None
else:
# the right end bond is perceived as if it is directly attached to the next segment
# ...[$/1]}ABC... ==> ...;/ABC}
try:
self.rightEnd = BigSMILES_Bond(res,
isFirst=False,
Bond_Dict=self.Bond_Dict,
item=None)
except:
#print(errorMsg(inStr,openerLen+1+start,'Error','Inconsistency in the right-end bonding descriptor'))
self.tmpHolder = len(res.rawStr)
raise BigSMILES_BondInconsistencyError
# TODO!!! correct error handling
if len(res.rawStr) > 0:
peeledStr = peeledStr[:-len(res.rawStr)]
else:
peeledStr = peeledStr[:]
return peeledStr
def addBigSmilesBondAtom(self,res,prevAtom,pos,prevBond):
if 'BigSMILES_Bond' in res.keys():
_type = 'BigSMILES_Bond'
# else:
# _type = 'BigSMILES_ladderBond'
# add the BigSMILES bonding descriptor as if it is an atom
self.atomCount = self.atomCount + 1
nodeId = self.atomCount
self.G.add_node(nodeId)
self.G.nodes[nodeId]['rawStr'] = res.rawStr
self.G.nodes[nodeId]['_type'] = _type
self.G.nodes[nodeId]['neighList'] = list()
self.G.nodes[nodeId]['pos'] = pos
self.G.nodes[nodeId]['atom'] = _type
self.G.nodes[nodeId]['chiral'] = ''
isFirst = False
if prevAtom == None:
isFirst = True
try:
self.G.nodes[nodeId]['BigSMILES_Bond'] = BigSMILES_Bond(res,isFirst=isFirst,Bond_Dict=self.Bond_Dict,item=nodeId)
except:
print(errorMsg(self.rawStr,pos,'Error','Inconsistency between bonding descriptor'))
raise BigSMILES_BondInconsistencyError
if prevBond != None:
if prevBond != self.G.nodes[nodeId]['BigSMILES_Bond'].getS_bond(isFirst=False):
if self.G.nodes[prevAtom]['_type'] == 'BigSMILES_StoObj':
print(errorMsg(self.rawStr,pos,'Error','Inconsistent bond trailing a stochastic object'))
else:
print(errorMsg(self.rawStr,pos,'Error','A BigSMILES bonding descriptor should not be trailing a SMILES bond'))
raise BigSMILES_BondInconsistencyError
currentAtom = nodeId
if isFirst:
prevBond = self.G.nodes[nodeId]['BigSMILES_Bond'].getS_bond(isFirst=True)
return currentAtom,prevBond
else:
prevBond = self.G.nodes[nodeId]['BigSMILES_Bond'].getS_bond(isFirst=False)
self.createEdge(prevAtom,currentAtom,prevBond)
prevBond = None
return currentAtom,prevBond
def addBigSmilesBondAtom(self, res, prevAtom, pos, prevBond):
if 'BigSMILES_Bond' in res.keys():
_type = 'BigSMILES_Bond'
# else:
# _type = 'BigSMILES_ladderBond'
# add the BigSMILES bonding descriptor as if it is an atom
self.atomCount = self.atomCount + 1
nodeId = self.atomCount
self.G.add_node(nodeId)
self.G.nodes[nodeId]['rawStr'] = res.rawStr
self.G.nodes[nodeId]['_type'] = _type
self.G.nodes[nodeId]['neighList'] = list()
self.G.nodes[nodeId]['pos'] = pos
self.G.nodes[nodeId]['atom'] = _type
self.G.nodes[nodeId]['chiral'] = ''
isFirst = False
if prevAtom == None:
isFirst = True
if isFirst:
S_bond = 'u'
else:
if prevBond == None:
prevBond = '-'
S_bond = prevBond
try:
self.G.nodes[nodeId]['BigSMILES_Bond'] = BigSMILES_Bond(
res, S_bond, Bond_Dict=self.Bond_Dict, item=nodeId)
except:
errorMsg(self.rawStr, pos, 'Error',
'Inconsistency between bonding descriptor')
raise BigSMILES_BondInconsistencyError
currentAtom = nodeId
if prevAtom != None:
self.createEdge(prevAtom, currentAtom, prevBond)
prevBond = None
return currentAtom, prevBond
def parseOne(self,res,level,base_pos,pos,prevBond,prevAtom):
# if 'BigSMILES_ladderBond' in res.keys() or 'BigSMILES_Bond' in res.keys():
if 'BigSMILES_Bond' in res.keys():
# if prevBond != None:
# print(errorMsg(self.rawStr,base_pos+pos,'Error','A BigSMILES bond should not be trailing a SMILES bond.'))
# raise BigSMILESError
try:
prevAtom,prevBond = self.addBigSmilesBondAtom(res,prevAtom,base_pos+pos,prevBond)
except BigSMILES_BondInconsistencyError:
raise BigSMILESError
# prevBond = None
return prevBond,prevAtom
elif 'BigSMILES_StoObj' in res.keys():
# if prevBond != None and self.G.nodes[prevAtom]['_type'] != 'BigSMILES_StoObj':
# print(errorMsg(self.rawStr,base_pos+pos,'Error','A BigSMILES stochastic object should not be trailing a SMILES bond.'))
# raise BigSMILESError
# else:
try:
prevAtom,prevBond = self.addBigSmilesStoObjAtom(res,prevAtom,base_pos+pos,prevBond)
except BigSMILES_BondInconsistencyError:
print(errorMsg(self.rawStr,base_pos+pos,'Error','Inconsistent bond leading to stochastic object.'))
raise BigSMILESError
except BigSMILES_StoObjMissingTerminalError:
print(errorMsg(self.rawStr,base_pos+pos,'Error','Missing left terminal bonding descriptor for BigSMILES stochastic object connected to other atoms.'))
raise BigSMILESError
except BigSMILES_StoObjError:
print(errorMsg(self.rawStr,base_pos+pos,'Error','In parsing BigSMILES stochastic object ['+str(len(self.StoObj_List)+1)+']'))
raise BigSMILESError
#prevBond = None
return prevBond,prevAtom
else:
if prevAtom != None and (not 'dot' in res.keys()):
# there should be no SMILES bond leading up to the BigSMILES bond
# if self.G.nodes[prevAtom]['_type']=='BigSMILES_Bond' and prevBond != None:
# print(errorMsg(self.rawStr,base_pos+pos,'Error','A BigSMILES bond should not have trailing SMILES bond.'))
# raise BigSMILESError
# each BigSMILES Bond ATOM should connect to at most one atom
if self.G.nodes[prevAtom]['_type']=='BigSMILES_Bond' and (not not self.G.nodes[prevAtom]['neighList']):
print(errorMsg(self.rawStr,base_pos+pos,'Error','A BigSMILES bond should not connect to more than one atom.'))
raise BigSMILESError
elif self.G.nodes[prevAtom]['_type']=='BigSMILES_StoObj' and 'bond' in res.keys() and prevBond != res.bond:
print(errorMsg(self.rawStr,base_pos+pos,'Error','A BigSMILES stochastic object should not have trailing SMILES bond.'))
raise BigSMILESError
# Parsing a BigSMILES stochastic object will result in an atom and a trailing bond.
elif self.G.nodes[prevAtom]['_type']=='BigSMILES_StoObj' and prevBond == None:
print(errorMsg(self.rawStr,base_pos+pos-1,'Error','Missing right terminal bonding descriptor for BigSMILES stochastic object connected to other atoms.'))
raise BigSMILESError
else:
return SMILES.parseOne(self,res,level,base_pos,pos,prevBond,prevAtom)
else:
return SMILES.parseOne(self,res,level,base_pos,pos,prevBond,prevAtom)
def __init__(self, inStr, pos=0, index=list()):
# get unique id associated with the object
self._uid = BigSMILES_StoObj._count
self.index = index
self.tmpHolder = 0
self.pos = pos
BigSMILES_StoObj._count = BigSMILES_StoObj._count + 1
# Save the string to raw string
self.rawStr = inStr
# the repUnit and endGrp are containers for the repeating units and end groups in the stochastic object
# they are lists of BigSMILESChain
self.repUnit = []
self.endGrp = []
# leftEnd and rightEnd are BigSMILESBond objects that holds the bonding descriptor object
# of the two ends of the stochastic object (the [$1] or [<=1] descriptors seen in bigsmiles strings)
self.leftEnd = None
self.rightEnd = None
# the Bond_Dict dictionary holds the BigSMILES bonds that had already appeared.
# each key correspond to the [$<>][id] key
# each value is a list with exactly one element, which is a copy of the first BigSMILES_Bond object that was declared
# this dictionary needs to be updated after every repeat unit or end group is parsed
self.Bond_Dict = dict()
#print(inStr)
# parse the two terminal bonding descriptors
peeledStr = self.rawStr[1:-1]
try:
peeledStr, openerLen = self.parseLeftTerminal(peeledStr)
except:
print(
errorMsg(
self.rawStr, 1, 'Error',
'unrecognized element encountered during parsing the left bonding descriptor'
))
raise BigSMILES_StoObjError
try:
peeledStr = self.parseRightTerminal(peeledStr)
except BigSMILES_BondInconsistencyError:
print(
errorMsg(self.rawStr,
len(self.rawStr) - self.tmpHolder, 'Error',
'Inconsistency in the right-end bonding descriptor'))
raise BigSMILES_StoObjError
except:
print(
errorMsg(
self.rawStr,
len(self.rawStr) - 1, 'Error',
'unrecognized element encountered during parsing the right bonding descriptor'
))
raise BigSMILES_StoObjError
# Parse the peeledStr to get the two lists
try:
res = BigSmilesPattern._StoObjLists.parseString(peeledStr)
except:
print(
errorMsg(
inStr, openerLen + 1, 'Error',
'unrecognized element encountered during parsing of Stochastic Object'
))
raise BigSMILES_StoObjError
from BigSMILES_BigSmilesObj import BigSMILES
localpos = openerLen + 1
for i in range(len(res.repUnit)):
#print(repUnit)
repUnit = res.repUnit[i]
try:
self.repUnit.append(
BigSMILES(inStr=repUnit,
pos=localpos + pos,
UpperBond_Dict=self.Bond_Dict,
index=self.index + [i + 1]))
except:
print(
errorMsg(
inStr, localpos, 'Error',
'error in parsing repeat unit [' +
str(len(self.repUnit) + 1) + ']'))
raise BigSMILES_StoObjError
else:
# update Bond_Dict
for key in self.repUnit[-1].Bond_Dict.keys():
if key in self.Bond_Dict:
pass
else:
self.Bond_Dict[key] = list(
self.repUnit[-1].Bond_Dict[key][0:1])
localpos += len(self.repUnit[-1].rawStr) + 1
#print(self.repUnit)
#print(repUnit)
#print('here2')
#print(res.endGrp)
for i in range(len(res.endGrp)):
endGrp = res.endGrp[i]
try:
self.endGrp.append(
BigSMILES(inStr=endGrp,
pos=localpos + pos,
UpperBond_Dict=self.Bond_Dict,
index=self.index + [len(res.repUnit) + i + 1]))
except:
print(
errorMsg(
inStr, localpos, 'Error',
'error in parsing end group [' +
str(len(self.endGrp) + 1) + ']'))
raise BigSMILES_StoObjError
else:
# update Bond_Dict
for key in self.repUnit[-1].Bond_Dict.keys():
if key in self.Bond_Dict:
pass
else:
self.Bond_Dict[key] = list(
self.repUnit[-1].Bond_Dict[key][0:1])
localpos += len(self.endGrp[-1].rawStr) + 1
#print('here3')
if len(res.rawStr) < len(peeledStr):
print(
errorMsg(
inStr, openerLen + 1 + len(res.rawStr), 'Error',
'unrecognized element encountered during parsing of Stochastic Object'
))
raise BigSMILES_StoObjError
#print('here4')
return None
def parseOne(self, res, level, base_pos, pos, prevBond, prevAtom):
# the case next element is a dot
if 'dot' in res.keys():
if prevBond != None: # the chain ends with an open trailing bond, append explicit hydrogen to that
tmpHAtom = self.createNode('[H]', 'bracket_atom', 'H', pos)
self.createEdge(prevAtom, tmpHAtom, prevBond)
# check if dot is within branches # support this unstandard notation
#if level > 0:
# errorMsg(self.rawStr,base_pos+pos,'dot can only be on base level and cannot appear within parenthesizes')
# raise SmilesError
# clear prevAtom
prevAtom = None
# the case next element is a branch
elif 'branch' in res.keys():
if len(res.rawStr) == 2:
errorMsg(self.rawStr, base_pos + pos, 'Warning',
'missing expressions within parenthesizes')
#raise Warning
if prevAtom == None:
errorMsg(
self.rawStr, base_pos + pos, 'Error',
'expected ATOM or BOND but got BRANCH, a branch should always follow an atom'
)
raise SmilesError
if pos == 0:
#if level == 0:
# errorMsg(self.rawStr,base_pos+pos,'Error','expected ATOM or BOND but got BRANCH, a branch should always follow an atom')
# raise SmilesError
#else:
errorMsg(
self.rawStr, base_pos + pos, 'Warning',
'ignoring extra parentheses, expected ATOM or BOND but got BRANCH, a branch should always follow an atom'
)
#raise Warning
if prevBond != None:
errorMsg(
self.rawStr, base_pos + pos, 'Warning',
'potentially misleading expression, a branch should follow immediately an ATOM and the BOND on the main chain should come directly before the corresponding ATOM.'
)
#expected ATOM but got BRANCH, a branch should always follow an atom'))
#raise SmilesError
self.parseBranch(res, prevAtom, level, base_pos + pos)
# next element is a bond
elif 'bond' in res.keys():
if prevAtom == None:
errorMsg(
self.rawStr, base_pos + pos, 'Error',
'expected ATOM but got BOND, a BOND should always follow an ATOM'
)
raise SmilesError
#raise Exception(errorMsg(self.rawStr,base_pos+pos,'expected ATOM but got BOND, a bond should always follow an atom'))
if prevBond != None:
if prevBond == self.addBond(res, prevAtom):
#errorMsg(self.rawStr,base_pos+pos,'Warning','ignoring repeated BOND symbol')
# raise Warning
pass
else:
errorMsg(
self.rawStr, base_pos + pos, 'Error',
'expected ATOM but got BOND, a BOND should always be followed by an ATOM'
)
raise SmilesError
prevBond = self.addBond(res, prevAtom)
# next element is a ring-bond
elif 'ringbond' in res.keys():
if prevAtom == None:
errorMsg(
self.rawStr, base_pos + pos, 'Error',
'expected ATOM but got RING-BOND, a RING-BOND should always follow an ATOM'
)
raise SmilesError
#raise Exception(errorMsg(self.rawStr,base_pos+pos,'expected ATOM but got RINGBOND, a ring-bond should always follow an atom'))
if pos == 0:
errorMsg(
self.rawStr, base_pos + pos, 'Warning',
'potentially ambiguous expression, a RING-BOND should directly follow an ATOM'
)
#raise SmilesError
#raise Exception(errorMsg(self.rawStr,base_pos+pos,'expected ATOM or BOND but got RINGBOND, a ring-bond should always follow an atom'))
if prevBond != None:
errorMsg(
self.rawStr, base_pos + pos, 'Warning',
'potentially misleading expression, a RING-BOND should follow immediately an ATOM and the BOND on the main chain should come directly before the corresponding ATOM.'
)
#expected ATOM but got RINGBOND, a ring-bond should always follow an atom'))
#raise SmilesError
try:
self.addRingBond(res, prevAtom)
except NonmatchingSymbolError:
errorMsg(
self.rawStr, base_pos + pos, 'Error',
'bond symbol does not match for RING-BONDS with the same ID'
)
raise SmilesError
#raise Exception(errorMsg(self.rawStr,base_pos+pos,'bond symbol does not match for ring bonds with the same ID'))
except NonmatchingTransCisError:
errorMsg(self.rawStr, base_pos + pos, 'Error',
'cis-trans in RING-BOND is not consistent')
raise SmilesError
except SelfLoopError:
errorMsg(self.rawStr, base_pos + pos, 'Error',
'self-loops on a single ATOM is not allowed')
raise SmilesError
except MultiBondError:
errorMsg(
self.rawStr, base_pos + pos, 'Error',
'more than one BOND between a pair of atoms is found')
raise SmilesError
# otherwise, the next element is an atom
else:
try:
prevAtom = self.addAtom(res, prevAtom, prevBond,
base_pos + pos)
except HcountChiralError:
errorMsg(
self.rawStr, base_pos + pos, 'Error',
'the ATOM cannot be chiral with chirality ' + res.chiral +
'with more than one Hydrogen attached')
raise SmilesError
except AtomicWeightError:
errorMsg(self.rawStr, base_pos + pos, 'Error',
'erroneous isotope specified.')
raise SmilesError
prevBond = None
return prevBond, prevAtom
def finalCheck(self, level, base_pos, pos, prevBond, prevAtom):
# entire chain/branch parsed, doing final checks and additional treatment
if prevBond != None: # the chain ends with an open trailing bond, append explicit hydrogen to that
tmpHAtom = self.createNode('[H]', 'bracket_atom', 'H', pos)
self.createEdge(prevAtom, tmpHAtom, prevBond)
# deprecated, not considered as error
#errorMsg(self.rawStr,base_pos+pos,'Error','missing ATOM, expected ATOM trailing a bond')
#raise SmilesError
# final check after the main chain is completely parsed
if level == 0:
# check for any open ring
if not not self.ringDict:
for i in self.ringDict.keys():
errorMsg(
self.rawStr, base_pos + pos, 'Error',
'missing ring-bond, ring ID = ' + str(i) +
' not closed')
raise SmilesError
# check if app / \ bonds are adjacent to double bonds
# for edge in self.G.edges():
# if self.G.edges[edge]['type'] != '\\' and self.G.edges[edge]['type'] != '/':
# continue
# else:
# doubleBond = False
# for node1 in edge:
# neighbors = self.G.nodes[node1]['neighList']
# for node2 in neighbors:
# if node2 in edge:
# continue
# else:
# if self.G.edges[node1,node2]['type'] == '=':
# doubleBond = True
# break
# if doubleBond:
# break
# if not doubleBond:
# errorMsg(self.rawStr,self.G.nodes[node1]['pos'],'Error',r'\ or / should always be adjacent to double bonds.')
# raise SmilesError
# fill inferrable trans-cis bonds and check consistency
for edge in self.G.edges():
if self.G.edges[edge]['type'] != '=':
continue
else:
for node1 in edge:
u = 0
d = 0
neighbors = self.G.nodes[node1]['neighList']
unspecified = list()
skipflag = False
for node2 in neighbors:
if node2 in edge:
continue
else:
if self.G.edges[node1, node2]['type'] == '=':
skipflag = True
break
elif self.G.edges[node1,
node2]['type'] == '\\':
if self.G.edges[node1,
node2]['direction'] == (
node1, node2):
d += 1
else:
u += 1
elif self.G.edges[node1, node2]['type'] == '/':
if self.G.edges[node1,
node2]['direction'] == (
node1, node2):
u += 1
else:
d += 1
else:
pass
if self.G.edges[node1, node2][
'type'] != '\\' and self.G.edges[
node1, node2]['type'] != '/':
unspecified.append(node2)
# skip to next node if both connection of the atom are double bonds
if skipflag:
continue
# otherwise check consistency
if u > 1 or d > 1:
errorMsg(
self.rawStr, self.G.nodes[node1]['pos'],
'Error',
'errorneous isomeric specification; cannot have two bonds on an allenal carbon pointing in the same relative "up" or "down" direction.'
)
raise SmilesError
# complete inferrable up/down specification
# case 1: up and down completely agnostic
if u + d == 0:
continue
# case 2: up and down fully specified
elif u + d == 2:
continue
# case 3: only one of the two bonds are specified
else:
if len(unspecified) > 1:
errorMsg(
self.rawStr, self.G.nodes[node1]['pos'],
'Error',
'errorneous isomeric specification; an allenal carbon with valency larger than 4 is found.'
)
raise SmilesError
elif len(unspecified) < 1:
pass
else:
node2 = unspecified[0]
if u == 0:
self.G.edges[node1, node2]['type'] = '/'
else:
self.G.edges[node1, node2]['type'] = '\\'
self.G.edges[node1,
node2]['direction'] = (node1,
node2)
# check if all chiral centers have 4 bonds
flag = False
for node in self.G.nodes():
if self.G.nodes[node]['_type'] == 'organic' or self.G.nodes[
node]['_type'] == 'bracket_atom':
if self.G.nodes[node]['chiral'] != '':
# TODO: allene chiral centers
if len(self.G.nodes[node]['neighList']) != 4:
errorMsg(
self.rawStr, self.G.nodes[node]['pos'],
'Error',
'errorneous chiral center specification, chiral centers should always have 4 distinct neighbors'
)
flag = True
else:
numH = [0, 0, 0]
for atom in self.G.nodes[node]['neighList']:
if self.G.nodes[atom]['atom'] == 'H':
if self.G.nodes[atom][
'isotope'] == '' or self.G.nodes[
atom]['isotope'] == '1':
numH[0] += 1
elif self.G.nodes[atom]['isotope'] == '2':
numH[1] += 1
elif self.G.nodes[atom]['isotope'] == '3':
numH[2] += 1
if numH[0] > 1 or numH[1] > 1 or numH[2] > 1:
errorMsg(
self.rawStr, self.G.nodes[node]['pos'],
'Error',
'the ATOM cannot be chiral with chirality '
+ self.G.nodes[atom]['chiral'] +
'with more than one H/D/T attached')
flag = True
else:
continue
if flag:
raise SmilesError
def parseOne(self, res, level, base_pos, pos, prevBond, prevAtom):
if prevAtom != None:
# each BigSMILES Bond ATOM should connect to at most one atom
if self.G.nodes[prevAtom]['_type'] == 'BigSMILES_Bond':
if not not self.G.nodes[prevAtom]['neighList']:
if 'dot' in res.keys():
pass
else:
errorMsg(
self.rawStr, base_pos + pos, 'Error',
'A BigSMILES bond should not connect to more than one atom.'
)
raise BigSMILESError
# check if next bond is consistent with the right terminal
if 'branch' in res.keys():
errorMsg(
self.rawStr, base_pos + pos, 'Error',
'The bonding descriptor must not be followed by a branch.'
)
raise BigSMILESError
elif 'dot' in res.keys():
pass
else:
if 'bond' not in res.keys():
trailing_bond = ''
if 'ringbond' in res.keys():
trailing_bond = res.ringbondtype
else:
if prevBond == None:
trailing_bond = '-'
prevBond = trailing_bond
else:
trailing_bond = prevBond
#print(prevBond)
#print(self.G.nodes[prevAtom]['BigSMILES_Bond'].getS_bond())
#
if self.G.nodes[prevAtom]['BigSMILES_Bond'].getS_bond(
) == 'u':
self.G.nodes[prevAtom]['BigSMILES_Bond'].setS_bond(
trailing_bond)
if self.G.nodes[prevAtom][
'BigSMILES_Bond'].checkConsistency(
self.Bond_Dict, prevAtom) == -1:
errorMsg(
self.rawStr, base_pos + pos, 'Error',
'Inconsistent bond trailing the bonding descriptor.'
)
raise BigSMILESError
if self.G.nodes[prevAtom][
'BigSMILES_Bond'].getBondOrder(
) != self.G.nodes[prevAtom][
'BigSMILES_Bond'].getBondOrder(
trailing_bond):
errorMsg(
self.rawStr, base_pos + pos, 'Error',
'Inconsistent bond trailing the bonding descriptor.'
)
raise BigSMILESError
else:
pass
if self.G.nodes[prevAtom]['_type'] == 'BigSMILES_StoObj':
# Parsing a BigSMILES stochastic object will result in an atom and a prevBond=None.
if self.G.nodes[prevAtom]['BigSMILES_StoObj'].rightEnd == None:
errorMsg(
self.rawStr, base_pos + pos - 1, 'Error',
'Missing right terminal bonding descriptor for BigSMILES stochastic object connected to other atoms.'
)
raise BigSMILESError
# Parsing a BigSMILES stochastic object will result in an atom and a trailing bond.
if self.G.nodes[prevAtom][
'BigSMILES_StoObj'].rightEnd.S_bond == 'u':
errorMsg(
self.rawStr, base_pos + pos - 1, 'Error',
'Undefined right terminal bonding descriptor for BigSMILES stochastic object.'
)
raise BigSMILESError
# check if next bond is consistent with the right terminal
if 'branch' in res.keys():
errorMsg(
self.rawStr, base_pos + pos, 'Error',
'The stochastic object must not be followed by a branch.'
)
raise BigSMILESError
elif 'dot' in res.keys():
pass
else:
if 'bond' not in res.keys():
trailing_bond = ''
if 'ringbond' in res.keys():
trailing_bond = res.ringbondtype
else:
#print(prevBond)
if prevBond == None:
trailing_bond = '-'
prevBond = trailing_bond
else:
trailing_bond = prevBond
#print(prevBond)
#print(self.G.nodes[prevAtom]['BigSMILES_Bond'].getS_bond())
#
if self.G.nodes[prevAtom][
'BigSMILES_StoObj'].rightEnd.getBondOrder(
) != self.G.nodes[prevAtom][
'BigSMILES_StoObj'].rightEnd.getBondOrder(
trailing_bond):
errorMsg(
self.rawStr, base_pos + pos, 'Error',
'Inconsistent bond trailing the stochastic object.'
)
raise BigSMILESError
else:
pass
# if 'BigSMILES_ladderBond' in res.keys() or 'BigSMILES_Bond' in res.keys():
if 'BigSMILES_Bond' in res.keys():
try:
prevAtom, prevBond = self.addBigSmilesBondAtom(
res, prevAtom, base_pos + pos, prevBond)
except BigSMILES_BondInconsistencyError:
raise BigSMILESError
# prevBond = None
return prevBond, prevAtom
elif 'BigSMILES_StoObj' in res.keys():
try:
prevAtom, prevBond = self.addBigSmilesStoObjAtom(
res, prevAtom, base_pos + pos, prevBond)
except BigSMILES_BondInconsistencyError:
errorMsg(self.rawStr, base_pos + pos, 'Error',
'Inconsistent bond leading to stochastic object.')
raise BigSMILESError
except BigSMILES_StoObjMissingTerminalError:
errorMsg(
self.rawStr, base_pos + pos, 'Error',
'Missing left terminal bonding descriptor for BigSMILES stochastic object connected to other atoms.'
)
raise BigSMILESError
except BigSMILES_StoObjError:
errorMsg(
self.rawStr, base_pos + pos, 'Error',
'In parsing BigSMILES stochastic object [' +
str(len(self.StoObj_List) + 1) + ']')
raise BigSMILESError
#prevBond = None
return prevBond, prevAtom
else:
return SMILES.parseOne(self, res, level, base_pos, pos, prevBond,
prevAtom)