calcAtomGaussians ( mol, a = 0.03, step = 0.02, weights = None ) ¶įig.axes.imshow(z,cmap=cm.gray,interpolation=’bilinear’,origin=’lower’,extent=(0,1,0,1))Ĭontribs=Crippen.rdMolDescriptors._CalcCrippenContribs(m) Generates a picture of a molecule and displays it in a Tkinter window. ShowMol ( mol, size = 300, 300, kekulize = True, wedgeBonds = True, title = 'RDKit Molecule', stayInFront = True, ** kwargs ) ¶ ReactionToImage ( rxn, subImgSize = 200, 200, useSVG = False, drawOptions = None, returnPNG = False, ** kwargs ) ¶. MolsToImage ( mols, subImgSize = 200, 200, legends = None, ** kwargs ) ¶.
![chem draw chem draw](https://www.chem.ucla.edu/~bacher/General/30CL/Chemdraw/diagram1.jpg)
MolsToGridImage ( mols, molsPerRow = 3, subImgSize = 200, 200, legends = None, highlightAtomLists = None, highlightBondLists = None, useSVG = False, returnPNG = False, ** kwargs ) ¶.
![chem draw chem draw](http://www.helvchimacta.ch/images/HCA-ChemDraw8.0-DocumentSettings-Drawing.gif)
![chem draw chem draw](https://edshelf.com/wp-content/uploads/screenshot-chemdraw-3.jpg)
Generates a drawing of a molecule on a Qt QPixmap. MolToQPixmap ( mol, size = 300, 300, kekulize = True, wedgeBonds = True, fitImage = False, options = None, ** kwargs ) ¶ Generates a drawing of a molecule on a matplotlib canvas. MolToMPL ( mol, size = 300, 300, kekulize = True, wedgeBonds = True, imageType = None, fitImage = False, options = None, ** kwargs ) ¶ MolToImageFile ( mol, filename, size = 300, 300, kekulize = True, wedgeBonds = True, ** kwargs ) ¶ĭEPRECATED: please use MolToFile instead. Returns a PIL image containing a drawing of the moleculeĪ PIL Image object. MolToImage ( mol, size = 300, 300, kekulize = True, wedgeBonds = True, fitImage = False, options = None, canvas = None, ** kwargs ) ¶ Generates a drawing of a molecule and writes it to a file. MolToFile ( mol, filename, size = 300, 300, kekulize = True, wedgeBonds = True, imageType = None, fitImage = False, options = None, ** kwargs ) ¶
![chem draw chem draw](https://i.ytimg.com/vi/JXcU9NSEJUg/maxresdefault.jpg)
FingerprintEnv ( submol, highlightAtoms, atomColors, highlightBonds, bondColors, highlightRadii ) ¶Ĭreate new instance of FingerprintEnv(submol, highlightAtoms, atomColors, highlightBonds, bondColors, highlightRadii) atomColors ¶Īlias for field number 4 highlightAtoms ¶Īlias for field number 1 highlightBonds ¶Īlias for field number 3 highlightRadii ¶Īlias for field number 0. DrawRDKitEnvs ( envs, molsPerRow = 3, subImgSize = 150, 150, baseRad = 0.3, useSVG = True, aromaticColor = 0.9, 0.9, 0.2, extraColor = 0.9, 0.9, 0.9, nonAromaticColor = None, legends = None, drawOptions = None, ** kwargs ) ¶ class. DrawRDKitEnv ( mol, bondPath, molSize = 150, 150, baseRad = 0.3, useSVG = True, aromaticColor = 0.9, 0.9, 0.2, extraColor = 0.9, 0.9, 0.9, nonAromaticColor = None, drawOptions = None, ** kwargs ) ¶. DrawRDKitBit ( mol, bitId, bitInfo, whichExample = 0, ** kwargs ) ¶. DrawMorganBit ( mol, bitId, bitInfo, whichExample = 0, ** kwargs ) ¶.