Re: [Rdkit-discuss] Forcing depiction to match input mol block

2022-03-24 Thread Ádám Baróthi
Hi Greg, Thank you for the link! It seems that Huw pasted in the same piece of code as the one you provided. I managed to fix the issue using the above function. Would it be worthwhile to add it into the Cookbook, if it's a reocurring problem for some? I personally never would've thought to

Re: [Rdkit-discuss] Forcing depiction to match input mol block

2022-03-23 Thread Greg Landrum
Hi Adam, By default the RDKit picks the locations to do wedging. There's no built-in function to reapply the wedging from an input mol file (we probably should add this), but you can find a good one here, as part of the ChEMBL structure pipeline:

[Rdkit-discuss] Forcing depiction to match input mol block

2022-03-22 Thread Ádám Baróthi
Hello Everyone, I'm having some trouble trying to depict molecules the exact same way as the input mol block (V2000) was drawn. My main problem is that I've drawn in a wedge bond between atoms 1 and 7 (the right hand side of the cyclopropyl ring), and RDKit depicts the molecule with a wedge bond