def _toPNG(mol):
if hasattr(mol, '__sssAtoms'):
highlightAtoms = mol.__sssAtoms
else:
highlightAtoms = []
try:
mol.GetAtomWithIdx(0).GetExplicitValence()
except RuntimeError:
mol.UpdatePropertyCache(False)
if not hasattr(rdMolDraw2D, 'MolDraw2DCairo'):
mc = copy.deepcopy(mol)
try:
img = Draw.MolToImage(mc, size=molSize, kekulize=kekulizeStructures,
highlightAtoms=highlightAtoms)
except ValueError: # <- can happen on a kekulization failure
mc = copy.deepcopy(mol)
img = Draw.MolToImage(mc, size=molSize, kekulize=False, highlightAtoms=highlightAtoms)
bio = BytesIO()
img.save(bio, format='PNG')
return bio.getvalue()
else:
nmol = rdMolDraw2D.PrepareMolForDrawing(mol, kekulize=kekulizeStructures)
d2d = rdMolDraw2D.MolDraw2DCairo(molSize[0], molSize[1])
d2d.DrawMolecule(nmol, highlightAtoms=highlightAtoms)
d2d.FinishDrawing()
return d2d.GetDrawingText()
def _toPNG(mol):
if hasattr(mol, '__sssAtoms'):
highlightAtoms = mol.__sssAtoms
else:
highlightAtoms = []
try:
mol.GetAtomWithIdx(0).GetExplicitValence()
except RuntimeError:
mol.UpdatePropertyCache(False)
mc = copy.deepcopy(mol)
try:
img = Draw.MolToImage(mc,
size=molSize,
kekulize=kekulizeStructures,
highlightAtoms=highlightAtoms)
except ValueError: # <- can happen on a kekulization failure
mc = copy.deepcopy(mol)
img = Draw.MolToImage(mc,
size=molSize,
kekulize=False,
highlightAtoms=highlightAtoms)
bio = BytesIO()
img.save(bio, format='PNG')
return bio.getvalue()
def _toReactionPNG(rxn):
rc = copy.deepcopy(rxn)
img = Draw.ReactionToImage(rc,
subImgSize=(int(molSize[0] / 3), molSize[1]))
bio = BytesIO()
img.save(bio, format='PNG')
return bio.getvalue()
def _toPNG(mol):
if hasattr(mol, '__sssAtoms'):
highlightAtoms = mol.__sssAtoms
else:
highlightAtoms = []
try:
mol.GetAtomWithIdx(0).GetExplicitValence()
except RuntimeError:
mol.UpdatePropertyCache(False)
if not hasattr(rdMolDraw2D, 'MolDraw2DCairo'):
mc = copy.deepcopy(mol)
try:
img = Draw.MolToImage(mc, size=molSize, kekulize=kekulizeStructures,
highlightAtoms=highlightAtoms)
except ValueError: # <- can happen on a kekulization failure
mc = copy.deepcopy(mol)
img = Draw.MolToImage(mc, size=molSize, kekulize=False, highlightAtoms=highlightAtoms)
bio = BytesIO()
img.save(bio, format='PNG')
return bio.getvalue()
else:
nmol = rdMolDraw2D.PrepareMolForDrawing(mol, kekulize=kekulizeStructures)
d2d = rdMolDraw2D.MolDraw2DCairo(molSize[0], molSize[1])
d2d.DrawMolecule(nmol, highlightAtoms=highlightAtoms)
d2d.FinishDrawing()
return d2d.GetDrawingText()
def _toReactionPNG(rxn):
rc = copy.deepcopy(rxn)
img = Draw.ReactionToImage(rc, subImgSize=(int(molSize[0] / 3), molSize[1]),
highlightByReactant=highlightByReactant)
bio = BytesIO()
img.save(bio, format='PNG')
return bio.getvalue()
def _get_image(x):
"""displayhook function for PIL Images, rendered as PNG"""
bio = BytesIO()
x.save(bio, format='PNG')
s = b64encode(bio.getvalue()).decode('ascii')
pd.set_option('display.max_columns', len(s) + 1000)
pd.set_option('display.max_rows', len(s) + 1000)
if len(s) + 100 > pd.get_option("display.max_colwidth"):
pd.set_option("display.max_colwidth", len(s) + 1000)
return s
def _get_image(x):
"""displayhook function for PIL Images, rendered as PNG"""
bio = BytesIO()
x.save(bio, format='PNG')
s = b64encode(bio.getvalue()).decode('ascii')
pd.set_option('display.max_columns', len(s) + 1000)
pd.set_option('display.max_rows', len(s) + 1000)
if len(s) + 100 > pd.get_option("display.max_colwidth"):
pd.set_option("display.max_colwidth", len(s) + 1000)
return s
def _get_image(x):
"""displayhook function for PIL Images, rendered as PNG"""
import pandas as pd
bio = BytesIO()
x.save(bio, format="PNG")
s = b64encode(bio.getvalue()).decode("ascii")
pd.set_option("display.max_columns", len(s) + 1000)
pd.set_option("display.max_rows", len(s) + 1000)
if len(s) + 100 > pd.get_option("display.max_colwidth"):
pd.set_option("display.max_colwidth", len(s) + 1000)
return s
def _toPNG(mol):
if hasattr(mol,'__sssAtoms'):
highlightAtoms=mol.__sssAtoms
else:
highlightAtoms=[]
try:
mol.GetAtomWithIdx(0).GetExplicitValence()
except RuntimeError:
mol.UpdatePropertyCache(False)
mc = copy.deepcopy(mol)
try:
img = Draw.MolToImage(mc,size=molSize,kekulize=kekulizeStructures,
highlightAtoms=highlightAtoms)
except ValueError: # <- can happen on a kekulization failure
mc = copy.deepcopy(mol)
img = Draw.MolToImage(mc,size=molSize,kekulize=False,
highlightAtoms=highlightAtoms)
bio = BytesIO()
img.save(bio,format='PNG')
return bio.getvalue()
def display_pil_image(img): """displayhook function for PIL Images, rendered as PNG""" bio = BytesIO() img.save(bio, format='PNG') return bio.getvalue()
def display_pil_image(img):
"""displayhook function for PIL Images, rendered as PNG"""
bio = BytesIO()
img.save(bio,format='PNG')
return bio.getvalue()
