本文整理汇总了Python中rdkit.Chem.Draw.MolDrawing.DrawingOptions.bondLineWidth方法的典型用法代码示例。如果您正苦于以下问题：Python DrawingOptions.bondLineWidth方法的具体用法？Python DrawingOptions.bondLineWidth怎么用？Python DrawingOptions.bondLineWidth使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类rdkit.Chem.Draw.MolDrawing.DrawingOptions的用法示例。
在下文中一共展示了DrawingOptions.bondLineWidth方法的2个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: _mols2imageStream
# 需要导入模块: from rdkit.Chem.Draw.MolDrawing import DrawingOptions [as 别名]
# 或者: from rdkit.Chem.Draw.MolDrawing.DrawingOptions import bondLineWidth [as 别名]
def _mols2imageStream(mols, f, format, size, legend, highlightMatch=None):
"""Return an input stream for the molecule as drawn"""
highlights = None
if highlightMatch:
pattern = MolFromSmarts(highlightMatch)
highlights = [mol.GetSubstructMatch(pattern) for mol in mols]
kek = True
if mols[0].HasProp("_drawingBondsWedged"):
kek=False
fit = False
options = DrawingOptions()
subim = (size,size)
if size >150:
subim = (size *2,size *2)
options.coordScale = 3
options.bondLineWidth = 3.6
options.dblBondOffset = 0.435
options.atomLabelFontSize = 60
if kek:
options.bondLineWidth = 4.5
options.dblBondOffset = 0.6
options.atomLabelFontSize = 150
fit = True
elif kek:
options.dblBondOffset = 0.4
image = Draw.MolsToGridImage(mols,molsPerRow=min(len(mols),4),subImgSize=subim,
kekulize=kek,highlightAtomLists=highlights, fitImage=fit,
options=options
)
image.save(f, format)示例2: __call__
# 需要导入模块: from rdkit.Chem.Draw.MolDrawing import DrawingOptions [as 别名]
# 或者: from rdkit.Chem.Draw.MolDrawing.DrawingOptions import bondLineWidth [as 别名]
def __call__(self, arg):
res = list(arg)
if self.verbose:
sys.stderr.write('Render(%d): %s\n' % (self.smiCol, str(res[0])))
smi = res[self.smiCol]
aspect = 1
width = self.width
height = aspect * width
try:
mol = Chem.MolFromSmiles(smi)
Chem.Kekulize(mol)
canv = Canvas((width, height))
options = DrawingOptions()
options.atomLabelMinFontSize = 3
options.bondLineWidth = 0.5
drawing = MolDrawing(options=options)
if not mol.GetNumConformers():
rdDepictor.Compute2DCoords(mol)
drawing.AddMol(mol, canvas=canv)
ok = True
except Exception:
if self.verbose:
import traceback
traceback.print_exc()
ok = False
if ok:
res[self.smiCol] = canv.drawing
else:
# FIX: maybe include smiles here in a Paragraph?
res[self.smiCol] = 'Failed'
return res