Are you sure depictions in GSheet wouldn't be a good GSoC project? I will ask around to find volunteers to connect with you on GSheets and Colab.
On Fri, Mar 6, 2020 at 8:14 PM Greg Landrum <greg.land...@gmail.com> wrote: > Hi JW, > > I don't think it's a great GSoC project for a couple of reasons, but I'd > love to have RDKit integration in Google Sheets and am willing to do some > work to make that happen. I can poke around a bit to see about how we could > use the new RDKit-JS wrappers, but having access to someone with experience > writing Sheets add-ins would help. If you know someone internally meeting > that description, please put them in touch with me. > > I think making the code easily available in Colab can only be done by > someone inside google. I'm happy to help however I can with that if you (or > anyone else) can identify the right person. > > Best, > -greg > > On Sat, Mar 7, 2020 at 2:22 AM JW Feng <jw.a.f...@gmail.com> 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 <greg.land...@gmail.com> >> 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 >>> Rdkit-discuss@lists.sourceforge.net >>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >>> >>
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
