reymond-group / smilesDrawer

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
https://smilesdrawer.rocks
MIT License
437 stars 70 forks source link

Some Smiles rendered wrongly #166

Closed Valen-C12 closed 1 year ago

Valen-C12 commented 1 year ago

smiles: Cn1nc(NS(C)(=O)=O)c2cc(Cl)c(COc3ccc(Cl)c(Cl)c3)cc21 render with smilesDrawer:

image

expected: img_v2_256eabf2-38e8-468a-91d0-b8958e5a4e7g

render with rdkit (expected): img_v2_2776c68b-8a27-4d19-9f45-a5d1c48a5ccg

mgreiner79 commented 1 year ago

If you change 'compactDrawing' parameter to false then I think you should get the expected result.

      let options = {
        compactDrawing: false,
      };
      let smilesDrawer = new SmilesDrawer.Drawer(options);
Valen-C12 commented 1 year ago

If you change 'compactDrawing' parameter to false then I think you should get the expected result.

      let options = {
        compactDrawing: false,
      };
      let smilesDrawer = new SmilesDrawer.Drawer(options);

This is correct, thanks for the tip