[Rdkit-discuss] Reverse scale of svg coordinates to atom coordinates

Hi RDkitters,   I'm experimenting a bit with an application with some user interactivity. I get the SVG coordinates from the Mol SVG drawing from the user interaction and need to get back to the atom coordinates with the goal of identifying the atom nearest the selected coordinates (or is there

Re: [Rdkit-discuss] Reverse scale of svg coordinates to atom coordinates

Thank you for the fast reply, Greg and Yang,   GetDrawCoords seem to be exactly what I need to proceed. I'll get the bleeding edge version or try and patch the code :-) Esben Jannik Bjerrum cand.pharm, Ph.D /Sent from my Ubuntu Touch Phone Phone +45 2823 8009 http://dk.linkedin.com/in/esbenbjerr

Re: [Rdkit-discuss] enumeration of smiles question

Hi There,  Just saw this interesting thread :-) The code I posted on GitHub https://github.com/EBjerrum/SMILES-enumeration as referenced previously in this thread also uses randomization of atom order, similar to Greg's solution here, to generate more enumerated SMILES than using the rootedAtom