esta.plot.py3dmol_view_smiles_and_xyz_TODO_close
¶
see for more information:
https://birdlet.github.io/2019/10/02/py3dmol_example/
tried on py38; need py3Dmol and rdkit .. om computer!!
MolTo3DView(mol, size=(300, 300), style='stick', surface=False, opacity=0.5)
¶
Draw molecule in 3D
Args:
mol: rdMol, molecule to show
size: tuple(int, int), canvas size
style: str, type of drawing molecule
style can be 'line', 'stick', 'sphere', 'carton'
surface, bool, display SAS
opacity, float, opacity of surface, range 0.0-1.0
Return:
viewer: py3Dmol.view, a class for constructing embedded 3Dmol.js views in ipython notebooks.
smi2conf(smiles)
¶
Convert SMILES to rdkit.Mol with 3D coordinates