Timeline for Best Cheminformatics API for drawing SMARTS reactions?
Current License: CC BY-SA 4.0
7 events
| when toggle format | what | by | license | comment | |
|---|---|---|---|---|---|
| Dec 25, 2020 at 7:23 | vote | accept | Thor Correia | ||
| Dec 25, 2020 at 7:16 | comment | added | Thor Correia | @GeoffHutchison OpenBabel reaction SMILES to PNG or SVG does not properly work on macOS. See more here: github.com/openbabel/openbabel/issues/2306 | |
| Dec 25, 2020 at 7:15 | comment | added | Thor Correia | @StanislavBashkyrtsev RDKit's drawings are just ugly. For example, double bonds are not properly centered. Try drawing an aldehyde with an implicit hydrogen. You will see that the double bond does not align properly. Furthermore, the reagents in reactions are seemingly randomly rotated. They do not all have the same 30º, 150º, 270º to the horizontal that you would expect. Some are rotated differently than others for seemingly no reason, and this is not configurable. You need to hack it to not draw weird radicals when drawing SMARTS. Finally, bond lengths etc. are not configurable. | |
| Dec 24, 2020 at 3:23 | comment | added | Geoff Hutchison | Open Babel works fine on Mac - I'm one of the developers and using a MacBook. The easiest solution is to export to SVG. But I'd recommend RDKit - it currently has the best depiction methods IMHO. | |
| Dec 21, 2020 at 9:43 | answer | added | Stanislav Bashkyrtsev | timeline score: 3 | |
| Dec 21, 2020 at 9:27 | comment | added | Stanislav Bashkyrtsev | Also, what do you mean by "Rdkit's drawings are suboptimal"? | |
| Dec 21, 2020 at 9:03 | history | asked | Thor Correia | CC BY-SA 4.0 |