as for SetACS1996 Mode or DrawMoleculeACS1996, how to draw multibl molecules

[MachineGUN001]

ACS1996 mode is a new mode that can produce images compatible with the drawing standards for American Chemical Society (ACS) journals. How can we use the module (SetACS1996 Mode or DrawMoleculeACS1996) to draw multiple molecules at the same time. For example, the Draw.MolsToGridImage function shows multiple molecules and displays them in this ACS1996 format mode.

many thanks,

Shengyang

[DavidACosgrove]

Hi Shengyang,
You need to create a MolDrawOptions() object, modify it, and pass it to the grid drawer, as below. Note that the ACS1996 mode works best with a flexicanvas, since the drawn bond lengths are fixed, and this is not possible with MolsToGridImage. A large molecule in a small image will be scaled down to fit, but it will no longer by ACS1996 compliant and in extreme cases can look really horrible.
Dave

from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem import Draw
from rdkit.Chem.Draw import rdMolDraw2D, rdDepictor
from rdkit.Chem.Draw import IPythonConsole
from IPython.display import SVG
from rdkit import rdBase
print(rdBase.rdkitVersion)
rdDepictor.SetPreferCoordGen(True)

smis = ["CC(C)[PH](=O)C(C)C",
"CCCC(N)C1(c2cccc(C(F)(F)F)c2)CCC1",
"O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1cccnc1",
"Nc1cccc(OC(F)(F)F)c1",
"CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(O)C(F)(F)/C=C/c4ccccc4)cc3)cc2)CC1",
"CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4CC(F)(F)CC(=O)c4ccccc4)cc3)cc2)CC1",
"Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CSCCc1ccccc1",
"CC(=O)O[BH-](OC(C)=O)OC(C)=O",
"[CH2-]C(=O)OB(OC(C)=O)OC(C)=O",
"CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3O)nc12",
"O=COCCI",
"FC(F)OC(Cl)C(F)(F)F",
"Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C(C)C)C1=O",
"Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C(C)C)C1=O",
"CS(=O)(=O)c1ccc(O)cc1",
"c1ccncc1",
"CC(C)(C(N)=O)C1(c2ccc(Cl)cc2)CCC1",
"Brc1ccccc1",
"CON=C(N(F)F)N(F)c1ccccc1",
"NC(=O)OCC[SiH3]",
]
mols = [Chem.MolFromSmiles(smi) for smi in smis]
opts = rdMolDraw2D.MolDrawOptions()
# To get the mean bond length, we need coords for the first molecule.
AllChem.Compute2DCoords(mols[0])
Draw.SetACS1996Mode(opts,Draw.MeanBondLength(mols[0]))
Draw.MolsToGridImage(mols,subImgSize=(300,250), drawOptions=opts)

[MachineGUN001]

thanks for your great helps.