def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData)
if not oechem.OEParseCommandLine(itf, argv):
oechem.OEThrow.Fatal("Unable to interpret command line!")
ifs = oechem.oemolistream()
inputFile = itf.GetString("-in")
if not ifs.open(inputFile):
oechem.OEThrow.Fatal("Unable to open %s for reading" % inputFile)
ofs = oechem.oemolostream()
outFile = itf.GetString("-out")
if not ofs.open(outFile):
oechem.OEThrow.Fatal("Unable to open %s for writing" % outFile)
chargeName = itf.GetString("-method")
mol = oechem.OEMol()
while oechem.OEReadMolecule(ifs, mol):
if not AssignChargesByName(mol, chargeName):
oechem.OEThrow.Warning("Unable to assign %s charges to mol %s" %
(chargeName, mol.GetTitle()))
oechem.OEWriteMolecule(ofs, mol)
ifs.close()
ofs.close()
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData, argv)
haskeep = itf.HasString("-keep")
hasremove = itf.HasString("-remove")
hasclear = itf.GetBool("-clearAll")
numoption = 0
for hasoption in [haskeep, hasremove, hasclear]:
if hasoption:
numoption += 1
if numoption != 1:
oechem.OEThrow.Usage(
"Need to pick one from -keep, -remove, or -clearAll")
ifs = oechem.oemolistream()
if not ifs.open(itf.GetString("-i")):
oechem.OEThrow.Fatal("Unable to open %s for reading" %
itf.GetString("-i"))
if not oechem.OEIsSDDataFormat(ifs.GetFormat()):
oechem.OEThrow.Fatal(
"Only works for input file formats that support SD data (sdf,oeb,csv)"
)
ofs = oechem.oemolostream()
if not ofs.open(itf.GetString("-o")):
oechem.OEThrow.Fatal("Unable to open %s for writing" %
itf.GetString("-o"))
if not oechem.OEIsSDDataFormat(ofs.GetFormat()):
oechem.OEThrow.Fatal(
"Only works for output file formats that support SD data \
(sdf,oeb,csv)")
ModProps(itf, ifs, ofs)
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData)
if not oechem.OEParseCommandLine(itf, argv):
oechem.OEThrow.Fatal("Unable to interpret command line!")
MMPAnalyzeProbe(itf)
def main(argv=[__name__]):
# import configuration file
itf = oechem.OEInterface()
oechem.OEConfigure(itf, InterfaceData)
# add configuration for image size and display options
oedepict.OEConfigureImageOptions(itf)
oedepict.OEConfigure2DMolDisplayOptions(itf)
if not oechem.OEParseCommandLine(itf, argv):
oechem.OEThrow.Fatal("Unable to interpret command line!")
ifname = itf.GetString("-in")
ofname = itf.GetString("-out")
ifs = oechem.oemolistream(ifname)
mol = oechem.OEGraphMol()
oechem.OEReadMolecule(ifs, mol)
oedepict.OEPrepareDepiction(mol)
width, height = oedepict.OEGetImageWidth(itf), oedepict.OEGetImageHeight(itf)
opts = oedepict.OE2DMolDisplayOptions(width, height, oedepict.OEScale_AutoScale)
# set up display options from command line parameters
oedepict.OESetup2DMolDisplayOptions(opts, itf)
disp = oedepict.OE2DMolDisplay(mol, opts)
oedepict.OERenderMolecule(ofname, disp)
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData, argv)
ifs = oechem.oemolistream()
if not ifs.open(itf.GetString("-i")):
oechem.OEThrow.Fatal("Unable to open %s for reading" %
itf.GetString("-i"))
ofs = oechem.oemolostream(".ism")
if itf.HasString("-o"):
if not ofs.open(itf.GetString("-o")):
oechem.OEThrow.Fatal("Unable to open %s for writing" %
itf.GetString("-o"))
minhac = float("-inf")
if itf.HasInt("-minhac"):
minhac = itf.GetInt("-minhac")
maxhac = float("inf")
if itf.HasInt("-maxhac"):
maxhac = itf.GetInt("-maxhac")
minwt = float("-inf")
if itf.HasDouble("-minwt"):
minwt = itf.GetDouble("-minwt")
maxwt = float("inf")
if itf.HasDouble("-maxwt"):
maxwt = itf.GetDouble("-maxwt")
for mol in ifs.GetOEMols():
if not IsMoleculeInHeavyAtomCountRange(minhac, maxhac, mol):
continue
if not IsMoleculeInMolWtRange(minwt, maxwt, mol):
continue
oechem.OEWriteMolecule(ofs, mol)
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData)
if not oechem.OEParseCommandLine(itf, argv):
return 1
imstr = oechem.oemolistream(itf.GetString("-in"))
omstr = oechem.oemolostream(itf.GetString("-out"))
receptors = []
for receptor_filename in itf.GetStringList("-receptors"):
receptor = oechem.OEGraphMol()
if not oedocking.OEReadReceptorFile(receptor, receptor_filename):
oechem.OEThrow.Fatal("Unable to read receptor from %s" %
receptor_filename)
receptors.append(receptor)
poser = oedocking.OEPosit()
for receptor in receptors:
poser.AddReceptor(receptor)
for mcmol in imstr.GetOEMols():
print("posing", mcmol.GetTitle())
result = oedocking.OESinglePoseResult()
ret_code = poser.Dock(result, mcmol)
if ret_code == oedocking.OEDockingReturnCode_Success:
posedMol = result.GetPose()
oechem.OESetSDData(posedMol, poser.GetName(),
str(result.GetProbability()))
oechem.OESetSDData(posedMol, "Receptor Index",
str(result.GetReceptorIndex()))
oechem.OEWriteMolecule(omstr, posedMol)
else:
errMsg = oedocking.OEDockingReturnCodeGetName(ret_code)
oechem.OEThrow.Warning("%s: %s" % (mcmol.GetTitle(), errMsg))
return 0
def main(argv=(__name__)):
"""
the protein should have charges and radii but the ligand need not
"""
itf = oechem.OEInterface()
if not oechem.OEConfigure(itf, InterfaceData):
oechem.OEThrow.Fatal("Problem configuring OEInterface!")
if not oechem.OEParseCommandLine(itf, argv):
oechem.OEThrow.Fatal("Unable to parse command line")
ligFile = itf.GetString("-l")
ims = oechem.oemolistream()
if not ims.open(ligFile):
oechem.OEThrow.Fatal("Unable to open %s for reading" % ligFile)
lig = oechem.OEGraphMol()
oechem.OEReadMolecule(ims, lig)
contextFile = itf.GetString("-p")
ims = oechem.oemolistream()
if not ims.open(contextFile):
oechem.OEThrow.Fatal("Unable to open %s for reading" % contextFile)
prot = oechem.OEGraphMol()
oechem.OEReadMolecule(ims, prot)
outputFile = itf.GetString("-o")
oms = oechem.oemolostream()
if not oms.open(outputFile):
oechem.OEThrow.Fatal("Unable to open %s for writing" % outputFile)
GenerateSzmapProbes(oms, itf.GetDouble("-prob"), lig, prot)
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData)
oemolprop.OEConfigureFilterParams(itf)
if not oechem.OEParseCommandLine(itf, argv):
oechem.OEThrow.Fatal("Unable to interpret command line!")
iname = itf.GetString("-in")
ifs = oechem.oemolistream()
if not ifs.open(iname):
oechem.OEThrow.Fatal("Cannot open input file!")
ftype = oemolprop.OEGetFilterType(itf)
filt = oemolprop.OEFilter(ftype)
ver = itf.GetInt("-verbose")
oechem.OEThrow.SetLevel(ver)
ostr = oechem.oeosstream()
pwnd = False
filt.SetTable(ostr, pwnd)
headers = ostr.str().split(b'\t')
ostr.clear() # remove the header row from the stream
for mol in ifs.GetOEGraphMols():
filt(mol)
fields = ostr.str().decode("UTF-8").split('\t')
ostr.clear() # remove this row from the stream
tmpdct = dict(zip(headers, fields))
print(mol.GetTitle(), tmpdct[b"Lipinski violations"])
def main(argv=[__name__]):
itf = oechem.OEInterface(Interface, argv)
oechem.OEWriteSettings(itf)
# Create the Krige object
krige = oestats.OEMolKrige()
# Add the training molecules to the Krige
imstr = oechem.oemolistream(itf.GetString("-train"))
for mol in imstr.GetOEMols():
mw = oechem.OECalculateMolecularWeight(mol)
krige.AddTraining(mol, mw)
imstr.close()
# Train the Krige on the molecules we added
krige.Train()
# Krige for MW of the test molecules, and compare to actual MW
imstr.open(itf.GetString("-test"))
for mol in imstr.GetOEMols():
result = krige.GetResult(mol)
if not result.Valid():
continue
krigeMW = result.GetResponse()
print("Krige MW %f, Actual MW %f" %
(krigeMW, oechem.OECalculateMolecularWeight(mol)))
print("Finished")
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData, argv)
if itf.HasFloat("-p") and itf.HasInt("-n"):
oechem.OEThrow.Usage("Give only one option, -p or -n")
ifs = oechem.oemolistream()
if not ifs.open(itf.GetString("-i")):
oechem.OEThrow.Fatal("Unable to open %s for reading" %
itf.GetString("-i"))
ofs = oechem.oemolostream(".ism")
if itf.HasString("-o"):
if not ofs.open(itf.GetString("-o")):
oechem.OEThrow.Fatal("Unable to open %s for writing" %
itf.GetString("-o"))
if itf.HasInt("-seed"):
rand = Random(itf.GetInt("-seed"))
else:
rand = Random()
if itf.HasInt("-n"):
RandomizeN(ifs, ofs, itf.GetInt("-n"), rand)
elif itf.HasFloat("-p"):
RandomizePercent(ifs, ofs, itf.GetFloat("-p"), rand)
else:
Randomize(ifs, ofs, rand)
def main(argv=[__name__]):
itf = oechem.OEInterface()
if not SetupInterface(argv, itf):
return 1
zap = oezap.OEZap()
zap.SetInnerDielectric(itf.GetFloat("-epsin"))
zap.SetOuterDielectric(itf.GetFloat("-epsout"))
zap.SetGridSpacing(itf.GetFloat("-grid_spacing"))
zap.SetBoundarySpacing(itf.GetFloat("-buffer"))
mol = oechem.OEGraphMol()
ifs = oechem.oemolistream()
if not ifs.open(itf.GetString("-in")):
oechem.OEThrow.Fatal("Unable to open %s for reading" %
itf.GetString("-in"))
oechem.OEReadMolecule(ifs, mol)
oechem.OEAssignBondiVdWRadii(mol)
oechem.OEMMFFAtomTypes(mol)
oechem.OEMMFF94PartialCharges(mol)
zap.SetMolecule(mol)
grid = oegrid.OEScalarGrid()
if zap.CalcPotentialGrid(grid):
if itf.GetBool("-mask"):
oegrid.OEMaskGridByMolecule(grid, mol)
oegrid.OEWriteGrid(itf.GetString("-out"), grid)
return 0
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData, argv)
haslist = itf.HasString("-list")
hastitle = itf.HasString("-title")
if not (haslist ^ hastitle):
oechem.OEThrow.Usage("Must give either -list or -title")
ifs = oechem.oemolistream()
if not ifs.open(itf.GetString("-i")):
oechem.OEThrow.Fatal("Unable to open %s for reading" % itf.GetString("-i"))
ofs = oechem.oemolostream()
if not ofs.open(itf.GetString("-o")):
oechem.OEThrow.Fatal("Unable to open %s for writing" % itf.GetString("-o"))
# collect names
nameset = set()
if itf.HasString("-list"):
try:
lfs = open(itf.GetString("-list"))
except IOError:
oechem.OEThrow.Fatal("Unable to open %s for reading" % itf.GetString("-list"))
for name in lfs.readlines():
name = name.strip()
nameset.add(name)
elif itf.HasString("-title"):
nameset.add(itf.GetString("-title"))
if len(nameset) == 0:
oechem.OEThrow.Fatal("No titles requested")
MolExtract(ifs, ofs, nameset)
def ToPdf(mol, oname, frags):#, fragcombs):
"""
Parameters
----------
mol: charged OEMolGraph
oname: str
Output file name
Returns
-------
"""
itf = oechem.OEInterface()
oedepict.OEPrepareDepiction(mol)
ropts = oedepict.OEReportOptions()
oedepict.OESetupReportOptions(ropts, itf)
ropts.SetFooterHeight(25.0)
ropts.SetHeaderHeight(ropts.GetPageHeight() / 4.0)
report = oedepict.OEReport(ropts)
# setup decpiction options
opts = oedepict.OE2DMolDisplayOptions()
oedepict.OESetup2DMolDisplayOptions(opts, itf)
cellwidth, cellheight = report.GetCellWidth(), report.GetCellHeight()
opts.SetDimensions(cellwidth, cellheight, oedepict.OEScale_AutoScale)
opts.SetTitleLocation(oedepict.OETitleLocation_Hidden)
opts.SetAtomColorStyle(oedepict.OEAtomColorStyle_WhiteMonochrome)
opts.SetAtomLabelFontScale(1.2)
DepictMoleculeWithFragmentCombinations(report, mol, frags, opts)
return oedepict.OEWriteReport(oname, report)
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData, argv)
ifname = itf.GetString("-in")
ofname = itf.GetString("-out")
ifs = oechem.oemolistream()
if not ifs.open(ifname):
oechem.OEThrow.Fatal("Unable to open %s for reading" % ifname)
if not oechem.OEIs2DFormat(ifs.GetFormat()):
oechem.OEThrow.Fatal("Invalid input format: need 2D coordinates")
ofs = oechem.oemolostream()
if not ofs.open(ofname):
oechem.OEThrow.Fatal("Unable to open %s for writing" % ofname)
if not oechem.OEIs2DFormat(ofs.GetFormat()):
oechem.OEThrow.Fatal(
"Invalid output format: unable to write 2D coordinates")
nrrings = 0
for mol in ifs.GetOEGraphMols():
for ring in oechem.OEExtractRingTemplates(mol):
nrrings += 1
oechem.OEWriteMolecule(ofs, ring)
oechem.OEThrow.Info("%d number of ring templates extracted" % nrrings)
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData)
oedepict.OEConfigureReportOptions(itf)
oedepict.OEConfigurePrepareDepictionOptions(itf)
oedepict.OEConfigure2DMolDisplayOptions(itf)
if not oechem.OEParseCommandLine(itf, argv):
return 1
iname = itf.GetString("-in")
ifs = oechem.oemolistream()
ifs.SetConfTest(oechem.OEAbsoluteConfTest()) # VTL
if not ifs.open(iname):
oechem.OEThrow.Fatal("Cannot open input file!")
oname = itf.GetString("-out")
ext = oechem.OEGetFileExtension(oname)
if ext != "pdf":
oechem.OEThrow.Fatal("Output must be PDF format.")
ofs = oechem.oeofstream()
if not ofs.open(oname):
oechem.OEThrow.Fatal("Cannot open output file!")
if itf.HasString("-ringdict"):
rdfname = itf.GetString("-ringdict")
if not oechem.OEInit2DRingDictionary(rdfname):
oechem.OEThrow.Warning("Cannot use user-defined ring dictionary!")
ropts = oedepict.OEReportOptions()
oedepict.OESetupReportOptions(ropts, itf)
ropts.SetFooterHeight(25.0)
report = oedepict.OEReport(ropts)
popts = oedepict.OEPrepareDepictionOptions()
oedepict.OESetupPrepareDepictionOptions(popts, itf)
dopts = oedepict.OE2DMolDisplayOptions()
oedepict.OESetup2DMolDisplayOptions(dopts, itf)
dopts.SetDimensions(report.GetCellWidth(), report.GetCellHeight(),
oedepict.OEScale_AutoScale)
for mol in ifs.GetOEMols(): # VTL ignore confs; dont use GetOEGraphMols
print(mol.GetTitle()) # VTL
cell = report.NewCell()
oedepict.OEPrepareDepiction(mol, popts)
disp = oedepict.OE2DMolDisplay(mol, dopts)
oedepict.OERenderMolecule(cell, disp)
font = oedepict.OEFont(oedepict.OEFontFamily_Default,
oedepict.OEFontStyle_Bold, 12,
oedepict.OEAlignment_Center, oechem.OEBlack)
for pagenum, footer in enumerate(report.GetFooters()):
text = "Page %d of %d" % (pagenum + 1, report.NumPages())
oedepict.OEDrawTextToCenter(footer, text, font)
oedepict.OEWriteReport(ofs, ext, report)
return 0
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData, argv)
if not (itf.HasInt("-num") ^ itf.HasInt("-size")):
oechem.OEThrow.Fatal(
"Number of chunks (-num) or the size of each chunk (-size)"
" must be specified and are mutually exclusive.")
ifs = oechem.oemolistream()
if not ifs.open(itf.GetString("-i")):
oechem.OEThrow.Fatal("Unable to open %s for reading" %
itf.GetString("-i"))
ifs.SetConfTest(oechem.OEIsomericConfTest(False))
outbase, ext = os.path.splitext(itf.GetString("-o"))
if ext == '':
oechem.OEThrow.Fatal("Failed to find file extension")
if ext == '.gz':
outbase, ext = os.path.splitext(outbase)
ext = ext + '.gz'
if itf.HasInt("-num"):
nparts = itf.GetInt("-num")
SplitNParts(ifs, nparts, outbase, ext)
else:
chunksize = itf.GetInt("-size")
SplitChunk(ifs, chunksize, outbase, ext)
def main(argv=(__name__)):
"""
the protein should have charges and radii but the ligand need not
"""
itf = oechem.OEInterface()
if not oechem.OEConfigure(itf, InterfaceData):
oechem.OEThrow.Fatal("Problem configuring OEInterface!")
if not oechem.OEParseCommandLine(itf, argv):
oechem.OEThrow.Fatal("Unable to parse command line")
ligFile = itf.GetString("-l")
ims = oechem.oemolistream()
if not ims.open(ligFile):
oechem.OEThrow.Fatal("Unable to open %s for reading" % ligFile)
lig = oechem.OEGraphMol()
oechem.OEReadMolecule(ims, lig)
contextFile = itf.GetString("-p")
ims = oechem.oemolistream()
if not ims.open(contextFile):
oechem.OEThrow.Fatal("Unable to open %s for reading" % contextFile)
prot = oechem.OEGraphMol()
oechem.OEReadMolecule(ims, prot)
highRes = itf.GetBool("-high_res")
GetSzmapEnergies(lig, prot, highRes)
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData, argv)
cutoff = itf.GetFloat("-cutoff")
ofs = oechem.oemolostream()
if not ofs.open(itf.GetString("-clusters")):
oechem.OEThrow.Fatal("Unable to open '%s'" % itf.GetString("-clusters"))
if ofs.GetFormat() != oechem.OEFormat_OEB:
oechem.OEThrow.Fatal("Output file must be OEB")
sdtag = "TanimotoComboFromHead"
if itf.GetBool("-shapeOnly"):
sdtag = "ShapeTanimotoFromHead"
getter = GetScoreGetter(itf.GetBool("-shapeOnly"))
cluster = ShapeCluster(itf.GetString("-dbase"), cutoff, itf.GetBool("-shapeOnly"))
# do the clustering
while cluster.HasRemainingMolecules():
clusterHead = cluster.GetNextClusterHead()
print("Searching for neighbors of %s" % clusterHead.GetTitle())
for nbrMol, score in cluster.GetCluster(clusterHead):
oechem.OESetSDData(nbrMol, sdtag, "%.4f" % getter(score))
score.Transform(nbrMol)
clusterHead.AddData(nbrMol.GetTitle(), nbrMol)
oechem.OEWriteMolecule(ofs, clusterHead)
return 0
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData, argv)
isomeric = itf.GetBool("-isomeric")
kekule = itf.GetBool("-kekule")
from3d = itf.GetBool("-from3d")
if from3d:
isomeric = True
ifs = oechem.oemolistream()
ifile = itf.GetString("-i")
if not ifs.open(ifile):
oechem.OEThrow.Fatal("Unable to open %s for reading" % ifile)
if itf.HasString("-o"):
ofile = itf.GetString("-o")
try:
ofs = open(ofile, 'w')
except Exception:
oechem.OEThrow.Fatal("Unable to open %s for writing" % ofile)
else:
ofs = sys.stdout
mol = oechem.OEGraphMol()
while oechem.OEReadMolecule(ifs, mol):
if from3d:
oechem.OE3DToInternalStereo(mol)
smi = CanSmi(mol, isomeric, kekule)
if mol.GetTitle():
smi += (" %s" % mol.GetTitle())
ofs.write("%s\n" % smi)
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData)
if not oechem.OEParseCommandLine(itf, argv):
oechem.OEThrow.Fatal("Unable to interpret command line!")
iname = itf.GetString("-i")
oname = itf.GetString("-o")
ims = oechem.oemolistream()
if not ims.open(iname):
oechem.OEThrow.Fatal("Cannot open input file!")
oms = oechem.oemolostream()
if not oms.open(oname):
oechem.OEThrow.Fatal("Cannot open output file!")
inmol = oechem.OEGraphMol()
if not oechem.OEReadMolecule(ims, inmol):
oechem.OEThrow.Fatal("Cannot read input file!")
allSites = itf.GetBool("-a")
splitCovalent = itf.GetBool("-c")
separateResidues = itf.GetBool("-s")
combineFilters = itf.GetBool("-pw")
if combineFilters:
SplitMolComplexCombineFilters(oms, inmol)
elif allSites:
SplitMolComplexAllSites(oms, inmol, splitCovalent)
else:
SplitMolComplex(oms, inmol, splitCovalent, separateResidues)
oms.close()
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData)
oemedchem.OEConfigureMatchedPairIndexOptions(itf)
if not oechem.OEParseCommandLine(itf, argv):
oechem.OEThrow.Fatal("Unable to interpret command line!")
SerializeInput(itf)
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData)
oemedchem.OEConfigureMCSFragDatabaseOptions(itf)
if not oechem.OEParseCommandLine(itf, argv):
oechem.OEThrow.Fatal("Unable to interpret command line!")
MCSFragIndex(itf)
def main(argv=[__name__]):
itf = oechem.OEInterface()
oechem.OEConfigure(itf, InterfaceData)
oedepict.OEConfigureImageWidth(itf, 400.0)
oedepict.OEConfigureImageHeight(itf, 400.0)
oedepict.OEConfigureImageGridParams(itf)
oedepict.OEConfigurePrepareDepictionOptions(itf)
oedepict.OEConfigure2DMolDisplayOptions(itf)
if not oechem.OEParseCommandLine(itf, argv):
oechem.OEThrow.Fatal("Unable to interpret command line!")
oname = itf.GetString("-out")
ext = oechem.OEGetFileExtension(oname)
if not oedepict.OEIsRegisteredImageFile(ext):
oechem.OEThrow.Fatal("Unknown image type!")
ofs = oechem.oeofstream()
if not ofs.open(oname):
oechem.OEThrow.Fatal("Cannot open output file!")
width, height = oedepict.OEGetImageWidth(itf), oedepict.OEGetImageHeight(
itf)
image = oedepict.OEImage(width, height)
rows = oedepict.OEGetImageGridNumRows(itf)
cols = oedepict.OEGetImageGridNumColumns(itf)
grid = oedepict.OEImageGrid(image, rows, cols)
popts = oedepict.OEPrepareDepictionOptions()
oedepict.OESetupPrepareDepictionOptions(popts, itf)
dopts = oedepict.OE2DMolDisplayOptions()
oedepict.OESetup2DMolDisplayOptions(dopts, itf)
dopts.SetDimensions(grid.GetCellWidth(), grid.GetCellHeight(),
oedepict.OEScale_AutoScale)
celliter = grid.GetCells()
for iname in itf.GetStringList("-in"):
ifs = oechem.oemolistream()
if not ifs.open(iname):
oechem.OEThrow.Warning("Cannot open %s input file!" % iname)
continue
for mol in ifs.GetOEGraphMols():
if not celliter.IsValid():
break
oedepict.OEPrepareDepiction(mol, popts)
disp = oedepict.OE2DMolDisplay(mol, dopts)
oedepict.OERenderMolecule(celliter.Target(), disp)
celliter.Next()
oedepict.OEWriteImage(ofs, ext, image)
return 0
def smiles_to_image_grid_mod(
smiles: set,
output_path: str,
cols: int = 8,
cell_width: int = 200,
cell_height: int = 200,
):
from openeye import oechem, oedepict
itf = oechem.OEInterface()
PageByPage = True
suppress_h = True
rows = math.ceil(len(smiles) / cols)
image = oedepict.OEImage(cell_width * cols, cell_height * rows)
grid = oedepict.OEImageGrid(image, rows, cols)
opts = oedepict.OE2DMolDisplayOptions(
grid.GetCellWidth(), grid.GetCellHeight(), oedepict.OEScale_AutoScale
)
opts.SetAromaticStyle(oedepict.OEAromaticStyle_Circle)
opts.SetTitleLocation(oedepict.OETitleLocation_Bottom)
for i, (smi, cell) in enumerate(zip(smiles, grid.GetCells())):
mol = oechem.OEGraphMol()
oechem.OESmilesToMol(mol, smi)
center_bond = []
for atom in mol.GetAtoms():
if atom.GetMapIdx() >0:
center_bond.append(atom.GetIdx())
# print(smi, center_bond)
assert len(center_bond) == 2
oedepict.OEPrepareDepiction(mol, False, suppress_h)
disp = oedepict.OE2DMolDisplay(mol, opts)
# Highlight element of interest
class NoAtom(oechem.OEUnaryAtomPred):
def __call__(self, atom):
return False
class NoBond(oechem.OEUnaryBondPred):
def __call__(self, bond):
return False
class CentralBondInTorsion(oechem.OEUnaryBondPred):
def __call__(self, bond):
return (bond.GetBgn().GetIdx() in center_bond) and (bond.GetEnd().GetIdx() in center_bond)
atoms = mol.GetAtoms(NoAtom())
bonds = mol.GetBonds(CentralBondInTorsion())
abset = oechem.OEAtomBondSet(atoms, bonds)
oedepict.OEAddHighlighting(disp, oechem.OEColor(oechem.OEMandarin), oedepict.OEHighlightStyle_BallAndStick, abset)
oedepict.OERenderMolecule(cell, disp)
oedepict.OEWriteImage(output_path, image)
def main(argv=[__name__]):
itf = oechem.OEInterface(Interface, argv)
totalmols = 0
for fname in itf.GetStringList("-i"):
totalmols += MolCount(fname)
print("===========================================================")
print("Total %d molecules" % totalmols)
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData, argv)
if not itf.HasString("-smirks") and not itf.HasString("-rxn"):
oechem.OEThrow.Fatal(
"Please provide SMIRKS string or MDL reaction file")
if itf.HasString("-smirks") and itf.HasString("-rxn"):
oechem.OEThrow.Fatal(
"Please provide only SMIRKS string or MDL reaction file")
reaction = oechem.OEQMol()
if itf.HasString("-smirks"):
smirks = itf.GetString("-smirks")
if not oechem.OEParseSmirks(reaction, smirks):
oechem.OEThrow.Fatal("Unable to parse SMIRKS: %s" % smirks)
else:
rxn = itf.GetString("-rxn")
rfile = oechem.oemolistream(rxn)
opt = oechem.OEMDLQueryOpts_ReactionQuery | oechem.OEMDLQueryOpts_SuppressExplicitH
if not oechem.OEReadMDLReactionQueryFile(rfile, reaction, opt):
oechem.OEThrow.Fatal("Unable to read reaction file: %s" % rxn)
relax = itf.GetBool("-relax")
unique = itf.GetBool("-unique")
implicitH = itf.GetBool("-implicitH")
valcorrect = itf.GetBool("-valence")
isomeric = itf.GetBool("-isomeric")
libgen = oechem.OELibraryGen()
if not libgen.Init(reaction, not relax):
oechem.OEThrow.Fatal("failed to initialize library generator")
libgen.SetValenceCorrection(valcorrect)
libgen.SetExplicitHydrogens(not implicitH)
libgen.SetClearCoordinates(True)
ofs = oechem.oemolostream(".smi")
if itf.HasString("-product"):
ofs.open(itf.GetString("-product"))
nrReacts = 0
while itf.HasString("-reactants", nrReacts):
fileName = itf.GetString("-reactants", nrReacts)
if nrReacts >= libgen.NumReactants():
oechem.OEThrow.Fatal("Number of reactant files exceeds number of \
reactants specified in reaction")
ifs = oechem.oemolistream()
if not ifs.open(fileName):
oechem.OEThrow.Fatal("Unable to read %s reactant file" % fileName)
for mol in ifs.GetOEGraphMols():
libgen.AddStartingMaterial(mol, nrReacts, unique)
nrReacts += 1
if nrReacts != libgen.NumReactants():
oechem.OEThrow.Fatal("Reactions requires %d reactant files!" %
libgen.NumReactants())
LibGen(libgen, ofs, unique, isomeric)
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData, argv)
if not itf.GetBool("-verbose"):
oechem.OEThrow.SetLevel(oechem.OEErrorLevel_Warning)
rfname = itf.GetString("-ref")
ifname = itf.GetString("-in")
automorph = itf.GetBool("-automorph")
heavy = itf.GetBool("-heavyonly")
overlay = itf.GetBool("-overlay")
ifs = oechem.oemolistream()
if not ifs.open(rfname):
oechem.OEThrow.Fatal("Unable to open %s for reading" % rfname)
rmol = oechem.OEGraphMol()
if not oechem.OEReadMolecule(ifs, rmol):
oechem.OEThrow.Fatal("Unable to read reference molecule")
ifs = oechem.oemolistream()
if not ifs.open(ifname):
oechem.OEThrow.Fatal("Unable to open %s for reading" % ifname)
ofs = oechem.oemolostream()
if itf.HasString("-out"):
ofname = itf.GetString("-out")
if not ofs.open(ofname):
oechem.OEThrow.Fatal("Unable to open %s for writing" % ofname)
if not overlay:
oechem.OEThrow.Warning(
"Output is the same as input when overlay is false")
for mol in ifs.GetOEMols():
oechem.OEThrow.Info(mol.GetTitle())
rmsds = oechem.OEDoubleArray(mol.GetMaxConfIdx())
rmtx = oechem.OEDoubleArray(9 * mol.GetMaxConfIdx())
tmtx = oechem.OEDoubleArray(3 * mol.GetMaxConfIdx())
# perform RMSD for all confomers
oechem.OERMSD(rmol, mol, rmsds, automorph, heavy, overlay, rmtx, tmtx)
for conf in mol.GetConfs():
cidx = conf.GetIdx()
oechem.OEThrow.Info("Conformer %i : rmsd = %f" %
(cidx, rmsds[cidx]))
if itf.GetBool("-overlay"):
oechem.OERotate(conf, rmtx[cidx * 9:cidx * 9 + 9])
oechem.OETranslate(conf, tmtx[cidx * 3:cidx * 3 + 3])
if itf.HasString("-out"):
oechem.OEWriteMolecule(ofs, mol)
return 0
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData, argv)
if not (itf.HasDouble("-min") or itf.HasDouble("-max")):
oechem.OEThrow.Fatal("Please set a filter value with -min or -max")
ifs = oechem.oemolistream()
if not ifs.open(itf.GetString("-i")):
oechem.OEThrow.Fatal("Unable to open %s for reading" %
itf.GetString("-i"))
if not oechem.OEIsSDDataFormat(ifs.GetFormat()):
oechem.OEThrow.Fatal(
"Only works for input file formats that support SD data (sdf,oeb,csv)"
)
ofs = oechem.oemolostream()
if not ofs.open(itf.GetString("-o")):
oechem.OEThrow.Fatal("Unable to open %s for writing" %
itf.GetString("-i"))
if not oechem.OEIsSDDataFormat(ofs.GetFormat()):
oechem.OEThrow.Fatal(
"Only works for output file formats that support SD data \
(sdf,oeb,csv)")
tag = itf.GetString("-tag")
minval = float("-inf")
if itf.HasDouble("-min"):
minval = itf.GetDouble("-min")
maxval = float("inf")
if itf.HasDouble("-max"):
maxval = itf.GetDouble("-max")
for mol in ifs.GetOEGraphMols():
if not oechem.OEHasSDData(mol, tag):
oechem.OEThrow.Warning("Unable to find %s tag on %s" %
(tag, mol.GetTitle()))
continue
value = oechem.OEGetSDData(mol, tag)
try:
tagvalue = float(value)
except ValueError:
oechem.OEThrow.Warning("Failed to convert (%s) to a number in %s" %
(value, mol.GetTitle()))
continue
if tagvalue < minval:
continue
if tagvalue > maxval:
continue
oechem.OEWriteMolecule(ofs, mol)
def main(argv=[__name__]):
itf = oechem.OEInterface(InterfaceData, argv)
# Set up best overlay to the query molecule
qfs = oechem.oemolistream()
if not qfs.open(itf.GetString("-q")):
oechem.OEThrow.Fatal("Unable to open %s" % itf.GetString("-q"))
qmol = oechem.OEMol()
oechem.OEReadMolecule(qfs, qmol)
# Set up overlap to protein exclusion volume
efs = oechem.oemolistream()
if not efs.open(itf.GetString("-e")):
oechem.OEThrow.Fatal("Unable to open %s" % itf.GetString("-e"))
emol = oechem.OEMol()
oechem.OEReadMolecule(efs, emol)
evol = oeshape.OEExactShapeFunc()
evol.SetupRef(emol)
# open database and output streams
ifs = oechem.oemolistream()
if not ifs.open(itf.GetString("-d")):
oechem.OEThrow.Fatal("Unable to open %s" % itf.GetString("-d"))
ofs = oechem.oemolostream()
if not ofs.open(itf.GetString("-o")):
oechem.OEThrow.Fatal("Unable to open %s" % itf.GetString("-o"))
print("Title Combo Rescore")
for mol in ifs.GetOEMols():
res = oeshape.OEROCSResult()
oeshape.OEROCSOverlay(res, qmol, mol)
outmol = res.GetOverlayConf()
# calculate overlap with protein
eres = oeshape.OEOverlapResults()
evol.Overlap(outmol, eres)
frac = eres.GetOverlap() / eres.GetFitSelfOverlap()
rescore = res.GetTanimotoCombo() - frac
# attach data to molecule and write it
oechem.OESetSDData(outmol, "TanimotoCombo", "%-.3f" % res.GetTanimotoCombo())
oechem.OESetSDData(outmol, "Exclusion Volume", "%-.3f" % eres.overlap)
oechem.OESetSDData(outmol, "Fraction Overlap", "%-.3f" % frac)
oechem.OESetSDData(outmol, "Rescore", "%-.3f" % rescore)
oechem.OEWriteMolecule(ofs, outmol)
print("%-20s %.3f %.3f" %
(outmol.GetTitle(), res.GetTanimotoCombo(), rescore))
def draw_frag_pdf(frag_dict, scaffold=None, pdf_filename='fragments.pdf'):
from openeye import oechem, oedepict
import re
itf = oechem.OEInterface()
PageByPage = True
suppress_h = True
rows = 7
cols = 5
ropts = oedepict.OEReportOptions(rows, cols)
ropts.SetHeaderHeight(25)
ropts.SetFooterHeight(25)
ropts.SetCellGap(2)
ropts.SetPageMargins(10)
report = oedepict.OEReport(ropts)
cellwidth, cellheight = report.GetCellWidth(), report.GetCellHeight()
opts = oedepict.OE2DMolDisplayOptions(cellwidth, cellheight,
oedepict.OEScale_Default * 0.5)
opts.SetAromaticStyle(oedepict.OEAromaticStyle_Circle)
pen = oedepict.OEPen(oechem.OEBlack, oechem.OEBlack, oedepict.OEFill_On,
1.0)
opts.SetDefaultBondPen(pen)
oedepict.OESetup2DMolDisplayOptions(opts, itf)
if scaffold:
oemol = oechem.OEGraphMol()
scaffold_smi = re.sub(r"\(\[R([1-9])+]\)", r"([*])", scaffold.smiles)
oechem.OESmilesToMol(oemol, scaffold_smi)
cell = report.NewCell()
mol = oechem.OEMol(oemol)
mol.SetTitle(f'{scaffold.smiles}')
oedepict.OEPrepareDepiction(mol, False, suppress_h)
disp = oedepict.OE2DMolDisplay(mol, opts)
oedepict.OERenderMolecule(cell, disp)
headerpen = oedepict.OEPen(oechem.OEWhite, oechem.OELightGrey,
oedepict.OEFill_Off, 1.0)
oedepict.OEDrawBorder(cell, headerpen)
for rx, smis in frag_dict.items():
for idx, smi in enumerate(smis):
if smi != None:
# Create oemol
oemol = oechem.OEGraphMol()
oechem.OESmilesToMol(oemol, smi)
# Render molecule
cell = report.NewCell()
mol = oechem.OEMol(oemol)
mol.SetTitle(f'R{rx} #{idx+1}')
oedepict.OEPrepareDepiction(mol, False, suppress_h)
disp = oedepict.OE2DMolDisplay(mol, opts)
oedepict.OERenderMolecule(cell, disp)
oedepict.OEWriteReport(pdf_filename, report)