rdkit.Chem.Draw.IPythonConsole module

rdkit.Chem.Draw.IPythonConsole.DisableSubstructMatchRendering()
rdkit.Chem.Draw.IPythonConsole.DrawMorganBit(mol, bitId, bitInfo, drawOptions=<rdkit.Chem.Draw.rdMolDraw2D.MolDrawOptions object>, **kwargs)
rdkit.Chem.Draw.IPythonConsole.DrawMorganBits(*args, drawOptions=<rdkit.Chem.Draw.rdMolDraw2D.MolDrawOptions object>, **kwargs)
rdkit.Chem.Draw.IPythonConsole.DrawRDKitBit(mol, bitId, bitInfo, drawOptions=<rdkit.Chem.Draw.rdMolDraw2D.MolDrawOptions object>, **kwargs)
rdkit.Chem.Draw.IPythonConsole.DrawRDKitBits(*args, drawOptions=<rdkit.Chem.Draw.rdMolDraw2D.MolDrawOptions object>, **kwargs)
rdkit.Chem.Draw.IPythonConsole.EnableSubstructMatchRendering()
rdkit.Chem.Draw.IPythonConsole.InstallIPythonRenderer()
rdkit.Chem.Draw.IPythonConsole.ShowMols(mols, maxMols=50, **kwargs)
rdkit.Chem.Draw.IPythonConsole.UninstallIPythonRenderer()
rdkit.Chem.Draw.IPythonConsole.addMolToView(mol, view, confId=-1, drawAs=None)

adds a single molecule to a py3Dmol view

Parameters:

  • m (RDKit molecule) – the molecule to draw

  • view (py3Dmol.view) – the view to draw into

  • confId (int) – the conformer ID to draw. If not provided, the default conformer (-1) will be used

  • drawAs (str) – the drawing type to use. If not provided, ‘stick’ will be used for small molecules, ‘cartoon’ for large (more than 999 atoms) molecules

Return type:

None

rdkit.Chem.Draw.IPythonConsole.display_pil_image(img)

displayhook function for PIL Images, rendered as PNG

rdkit.Chem.Draw.IPythonConsole.drawMol3D(m, view=None, confId=-1, drawAs=None, bgColor=None, size=None)

draws a single molecule in 3D using py3Dmol

Parameters:

  • m (RDKit molecule) – the molecule to draw

  • view (py3Dmol.view) – the view to draw into. If not provided, one will be created

  • confId (int) – the conformer ID to draw. If not provided, the default conformer (-1) will be used

  • drawAs (str) – the drawing type to use. If not provided, ‘stick’ will be used

  • bgColor (str) – the background color to use for the drawing. If not provided, the default background color will be used

  • size (tuple of int) – the size of the drawing. If not provided, molSize_3d will be used

Return type:

the py3Dmol.view object containing the drawing

rdkit.Chem.Draw.IPythonConsole.drawMols3D(mols, view=None, confIds=None, drawAs=None, bgColor=None, size=None, removeHs=False, colors=('cyanCarbon', 'redCarbon', 'blueCarbon', 'magentaCarbon', 'yellowCarbon', 'cornflowerblueCarbon'))

draws a list/tuple of molecules in 3D using py3Dmol

Parameters:

  • mols (sequence (list, tuple, etc.) of RDKit molecules) – the molecules to draw

  • view (py3Dmol.view) – the view to draw into. If not provided, one will be created

  • confIds (sequence (list, tuple, etc.) of int) – the conformer ID to draw for each molecule. If not provided, the default conformer (-1) will be used

  • drawAs (str or sequence of str) – the drawing type to use for each molecule. If not provided, ‘stick’ will be used

  • bgColor (str) – the background color to use for the drawing. If not provided, the default background color will be used

  • size (tuple of int) – the size of the drawing. If not provided, molSize_3d will be used

  • removeHs (bool) – whether or not to remove Hs from the molecules before drawing, the default is False

  • colors (sequence of str) – the colors to use for drawing the molecules.

Return type:

the py3Dmol.view object containing the drawing