"Cells in columns named SMILES, or have SMILES as a substring in the header, will be depicted in 2D using RDKit"
Sounds like a great project, but I think the above can be improved upon as a specification. In many or even most situations, users will want to be able to view the SMILES as a string and simultaneously visualize the structures. Also, tying behavior of a column exclusively to the column title is not (as far as I know) a standard Gsheets paradigm. Or at least I hope not. 😉 I don't know know whether Gsheets provides a facility for addition of new formulas, but if this is allowed, it might be reasonable to remove the title dependence by introducing a formula with a name like "RDDEPICT". So if a SMILES appears as text in cell A1, filling A2 with the depiction would be accomplished by setting A2 to "=RDDEPICT(A1)". This would presumably also automatically update if A1 changes using Gsheets' built-in handling of dependencies. If addition of formulas is not possible, it is probably possible to accomplish the the same thing using the Gsheets Javascript API. Either way, I think something like this would be better than tying the behavior to the column title, even if the latter should be possible. -P. On Fri, Mar 6, 2020 at 8:24 PM JW Feng <[email protected]> wrote: > Project suggestion: > > Project 1: > Implement 2D structure depiction in Google Spreadsheets. My colleagues at > Google think this is very doable. Being able to depict structures in > Google Spreadsheets will dramatically increase collaboration between > scientists. Imaging being able to provide comments for a structure, design > idea, or virtual screening hit in a live Google Spreadsheet. While there > are commercial (Vortex, Spotfire, MarvinView, Stardrop ...) and open source > (Datawarrior) packages that can read CSV files containing smiles and depict > structures, none comes close to GSheets for collaboration and ease of use. > > - Cells in columns named SMILES, or have SMILES as a substring in the > header, will be depicted in 2D using RDKit > - Cells with depicted structures move with other columns when sorting, > filtering, etc. > - Optional: depictions update when SMILES string is edited > - Bonus: calculate properties using formulas. Ex: Descriptors.MolWt(A1) > calculates MW of SMILES in A1 > > Project 2: > > - Make it easy to use RDKit in Google Colab > <https://colab.sandbox.google.com/notebooks/intro.ipynb#recent=true> > - No need to install RDKit, from rdkit import Chem just works out of > the box > > Best, > > JW > On Sun, Feb 23, 2020 at 11:48 PM Greg Landrum <[email protected]> > wrote: > >> Dear all, >> >> I'm happy to share that the RDKit will once again be part of Google >> Summer of Code in 2020. This is a program where Google funds students to >> work on open-source projects for a couple of months over the summer. We've >> participated in each of the last three years and had some cool stuff come >> out of it. >> >> We're looking for a few more project ideas (along with possible mentors!) >> as well as students. >> Applications start in the middle of March. There's more info about >> timelines here: >> https://developers.google.com/open-source/gsoc/timeline >> >> The current set of project ideas is here and we could use a few more: >> http://wiki.openchemistry.org/GSoC_Ideas_2020#RDKit_Project_Ideas >> I'm going to try and come up with something, but if you have something to >> add, please let me know. >> >> Best, >> -greg >> >> >> >> >> _______________________________________________ >> Rdkit-discuss mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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