def rdkit_descriptor(self, smiles, descriptor=u'MolLogP'):
try:
self.rdkit_info_num_calls = self.rdkit_info_num_calls + 1
# win32api.OutputDebugString(str(type(smiles)) + " " + str(type(descriptor)))
smiles = dispatch_to_str(smiles)
descriptor = dispatch_to_str(descriptor)
myfunction = getattr(Descriptors, descriptor)
mol = Chem.MolFromSmiles(smiles)
if mol != None:
return myfunction(mol)
else:
# OK, so you are wondering how on Earth a function that is marked up
# as out:float can return a string ?! Me too, but it works :-), and
# makes it possible to show a decent error to the end user.
# Apparently COM returns the value as a variant regardless of the
# specified IDL retval type (?)...
return 'ERROR: Cannot parse SMILES input.'
except Exception as e:
return "ERROR: " + str(e)
# Generates a molfile with 2D coordinates from SMILES input. Useful for depiction.
#RDKITXL: in:smiles:str, out:str
python类OutputDebugString()的实例源码
def HandleOutput(self,message):
# debug("QueueOutput on thread %d, flags %d with '%s'...\n" % (win32api.GetCurrentThreadId(), self.writeQueueing, message ))
self.outputQueue.put(message)
if win32api.GetCurrentThreadId() != self.mainThreadId:
pass
# debug("not my thread - ignoring queue options!\n")
elif self.writeQueueing==flags.WQ_LINE:
pos = message.rfind('\n')
if pos>=0:
# debug("Line queueing - forcing flush\n")
self.QueueFlush()
return
elif self.writeQueueing==flags.WQ_NONE:
# debug("WQ_NONE - flushing!\n")
self.QueueFlush()
return
# Let our idle handler get it - wake it up
try:
win32ui.GetMainFrame().PostMessage(win32con.WM_USER) # Kick main thread off.
except win32ui.error:
# This can happen as the app is shutting down, so we send it to the C++ debugger
win32api.OutputDebugString(message)
# delegate certain fns to my view.
def HandleOutput(self,message):
# debug("QueueOutput on thread %d, flags %d with '%s'...\n" % (win32api.GetCurrentThreadId(), self.writeQueueing, message ))
self.outputQueue.put(message)
if win32api.GetCurrentThreadId() != self.mainThreadId:
pass
# debug("not my thread - ignoring queue options!\n")
elif self.writeQueueing==flags.WQ_LINE:
pos = message.rfind('\n')
if pos>=0:
# debug("Line queueing - forcing flush\n")
self.QueueFlush()
return
elif self.writeQueueing==flags.WQ_NONE:
# debug("WQ_NONE - flushing!\n")
self.QueueFlush()
return
# Let our idle handler get it - wake it up
try:
win32ui.GetMainFrame().PostMessage(win32con.WM_USER) # Kick main thread off.
except win32ui.error:
# This can happen as the app is shutting down, so we send it to the C++ debugger
win32api.OutputDebugString(message)
# delegate certain fns to my view.
def _trace_(self, *args):
for arg in args[:-1]:
win32api.OutputDebugString(str(arg)+" ")
win32api.OutputDebugString(str(args[-1])+"\n")
def _trace_(self, *args):
for arg in args[:-1]:
win32api.OutputDebugString(str(arg)+" ")
win32api.OutputDebugString(str(args[-1])+"\n")
def __init__(self):
# Structured comments starting with RDKITXL are used to markup published
# properties and functions. Only published properties and functions will
# be visible in Excel.
#
# Structured comments must immediately precede the line defining the
# property or function. So any comments describing the property or function
# must be placed *before* the structured comment.
#
# The marked-up properties and functions generate corresponding properties
# and functions in the RDKitXL.idl file which is then compiled to an
# RDKitXL.tlb type library that Excel can read.
#
# All data types have to be made explicit in the generated IDL. Accepted
# types in the structured comments are 'int', 'str', and 'float'.
# Get RDKit version string.
#RDKITXL: prop:str
self.rdkit_info_version = rdkit.__version__
# Get number of function calls done. Requires all published functions to
# increment this value.
#RDKITXL: prop:int
self.rdkit_info_num_calls = 0
# String parameters with default values:
# Values must be unicode strings.
# Values may not contain " inside the string.
#
# Debug output: Use win32api.OutputDebugString() and something like DbgView
# to trace it. Do not use print() - it will cause "Bad file descriptor" failures
# (suspect that it is a threading issue).
# Calculates a named RDKit descriptor value from a SMILES input.
#RDKITXL: in:smiles:str, inopt:descriptor:str, out:float
def rdkit_smiles_to_molblock(self, smiles):
self.rdkit_info_num_calls = self.rdkit_info_num_calls +1
# win32api.OutputDebugString(str(type(smiles)))
smiles = dispatch_to_str(smiles)
mol = Chem.MolFromSmiles(smiles)
if mol != None:
# Add coords for depiction.
AllChem.Compute2DCoords(mol)
return Chem.MolToMolBlock(mol)
else:
return 'ERROR: Cannot parse SMILES input.'
def write(self,message):
try:
self.redir.write(message)
except:
win32api.OutputDebugString(message)
def _trace_(self, *args):
for arg in args[:-1]:
win32api.OutputDebugString(str(arg)+" ")
win32api.OutputDebugString(str(args[-1])+"\n")
def write(self,message):
try:
self.redir.write(message)
except:
win32api.OutputDebugString(message)
def _trace_(self, *args):
for arg in args[:-1]:
win32api.OutputDebugString(str(arg)+" ")
win32api.OutputDebugString(str(args[-1])+"\n")
