rdkit.Chem.Draw.MolDrawing module¶
- class rdkit.Chem.Draw.MolDrawing.DrawingOptions¶
Bases:
object
- atomLabelDeuteriumTritium = False¶
- atomLabelFontFace = 'sans'¶
- atomLabelFontSize = 12¶
- atomLabelMinFontSize = 7¶
- atomNumberOffset = 0¶
- bgColor = (1, 1, 1)¶
- bondLineWidth = 1.2¶
- colorBonds = True¶
- coordScale = 1.0¶
- dash = (4, 4)¶
- dblBondLengthFrac = 0.8¶
- dblBondOffset = 0.25¶
- defaultColor = (1, 0, 0)¶
- dotsPerAngstrom = 30¶
- elemDict = {0: (0.5, 0.5, 0.5), 1: (0.55, 0.55, 0.55), 7: (0, 0, 1), 8: (1, 0, 0), 9: (0.2, 0.8, 0.8), 15: (1, 0.5, 0), 16: (0.8, 0.8, 0), 17: (0, 0.8, 0), 35: (0.5, 0.3, 0.1), 53: (0.63, 0.12, 0.94)}¶
- includeAtomNumbers = False¶
- noCarbonSymbols = True¶
- radicalSymbol = '∙'¶
- selectColor = (1, 0, 0)¶
- showUnknownDoubleBonds = True¶
- useFraction = 0.85¶
- wedgeDashedBonds = True¶
- class rdkit.Chem.Draw.MolDrawing.Font(face=None, size=None, name=None, weight=None)¶
Bases:
object
- class rdkit.Chem.Draw.MolDrawing.MolDrawing(canvas=None, drawingOptions=None)¶
Bases:
object
- AddMol(mol, centerIt=True, molTrans=None, drawingTrans=None, highlightAtoms=[], confId=-1, flagCloseContactsDist=2, highlightMap=None, ignoreHs=False, highlightBonds=[], **kwargs)¶
Set the molecule to be drawn.
- Parameters:
hightlightAtoms – list of atoms to highlight (default []) highlightMap – dictionary of (atom, color) pairs (default None)
- Notes:
specifying centerIt will cause molTrans and drawingTrans to be ignored
- scaleAndCenter(mol, conf, coordCenter=False, canvasSize=None, ignoreHs=False)¶
- transformPoint(pos)¶
- rdkit.Chem.Draw.MolDrawing.cmp(t1, t2)¶