Worked Example¶
Creating 2D images of molecules¶
from IPython.display import SVG
from scm.plams import ReactionEquation
from scm.plams import from_smiles, to_image, get_reaction_image
aspirin = from_smiles("CC(=O)OC1=CC=CC=C1C(=O)O")
text = to_image(aspirin)
SVG(text)
It is also possible to write the image to file in a range of different formats (SVG, PNG, EPS, PDF, JPEG)
text = to_image(aspirin, filename="aspirin.svg")
text = to_image(aspirin, filename="aspiring.png")
Creating 2D images of reactions¶
We can have aspirin react with water to form acetic acid and salicylic acid
acetic_acid = from_smiles("CC(O)=O")
text = to_image(acetic_acid)
SVG(text)
salicylic_acid = from_smiles("O=C(O)c1ccccc1O")
text = to_image(salicylic_acid)
SVG(text)
We can create a 2D image of the reaction as well, and optionally store it to file
reactants = [aspirin, from_smiles("O")]
products = [acetic_acid, salicylic_acid]
text = get_reaction_image(reactants, products, filename="reaction.svg")
SVG(text)
