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

2017-06-21 Thread Esben Jannik Bjerrum via Rdkit-discuss
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

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

2017-06-21 Thread Hongbin Yang
is it possible to open these APIs officially ? Hongbin Yang   From: Esben Jannik Bjerrum via Rdkit-discussDate: 2017-06-21 22:38To:  rdkit-discuss@lists.sourceforge.netSubject: [Rdkit-discuss] Reverse scale of svg coordinates to atom coordinates Hi RDkitters,   I'm experimenting a bit with an applic

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

2017-06-21 Thread Greg Landrum
Hi Esben, The call you are looking for is drawer.GetDrawCoords(atomIdx). This was, unfortunately, missing from the last release. It will be in the next one: In [14]: mol = Chem.MolFromSmiles('CC') ...: mc = rdMolDraw2D.PrepareMolForDrawing(mol) ...: drawer =

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

2017-06-21 Thread Esben Jannik Bjerrum via Rdkit-discuss
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