Is there a way to rotate the molecule within the composer?

[mimikaBio]

We are trying to match molecule orientation with ChemDraw. Here is the aspirin molecule in Chemdraw:

and here is the aspirin molecule in Kekule's Composer widget:

We drew the molecules by pasting the SMILES: CC(=O)OC1=CC=CC=C1C(=O)O

Is there a way to rotate the molecule in Kekule's COmposer widget to match the orientation that Chemdraw uses?

Thank you.

[partridgejiang]

Hi @mimikaBio, you can just select all objects in the composer, then move the mouse to the outer corner of the selection marker to rotate the selected objects. By the way, moving the mouse to the edge of the selection box may begin a resizing or flipping operation.

However, since the SMILES string contains no atom coordinates information, it can not be supposed that the two softwares generates exact the same 2D diagram. In many cases, you are unable to overlap atom positions simply by rotation or flipping the molecule. For example, the following structure is also a possible coordinate generation from aspirin SMILES but will never be exactly overlapped with the one in the above image.

[mimikaBio]

Thank you so much for your quick response. Yes, that makes sense since we are pasting the SMILES string. We had better luck with pasting the mol files, which are available to us.

[joeolu14]

Hi @mimikaBio how do you paste the smiles string?

[mimikaBio]

We no longer use the prototype, but it is just a manual, regular copy/paste of the SMILES string from our systems to the SMILES input.