How about this?
Draw.MolsToGridImage([Chem.MolFromMolBlock(Chem.MolToMolBlock(mol, confId=i))
for i in range(10)])
Sunhwan
> On Jun 4, 2021, at 6:55 PM, Lewis Martin <lewis.marti...@gmail.com> wrote:
>
> Hi all,
> Is there a way to draw multiple conformers of a single molecule using
> Draw.MolsToGridImage?
>
> Here's a first attempt but, either all conformers are exactly the same or the
> parent molecule falls back to conformer 0, since all molecules in the grid
> appear the same:
>
> ```
> from rdkit import Chem
> from rdkit.Chem import AllChem, Draw
>
> #indomethacin
> mol = Chem.MolFromSmiles('Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O')
> mol = Chem.AddHs(mol)
> AllChem.EmbedMultipleConfs(mol, numConfs=10)
> mol = Chem.RemoveHs(mol)
>
> #drawBonds(mol)
> Draw.MolsToGridImage([mol.GetConformer(i).GetOwningMol() for i in range(10)])
> ```
>
> Perhaps a simpler question is, how do I access a single conformer from the 10
> available in order to draw it?
>
> Thanks!
> Lewis
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
