[Rdkit-discuss] NeurIPS 2020 Workshop on Machine Learning for Molecules: Call for Papers

Hello RDKit community, The call for proposals to the NeurIPS 2020 workshop is now open. Please see below for details. Best, Jennifer = NeurIPS 2020 Workshop on Machine Learning for Molecules. 11 or 12 December 2020 https://ml4molecules.github.io/ Please direct questions to ml4m

Re: [Rdkit-discuss] Converting csv/xls file containing SMILES to .sdf

Hi Joanna, If you load the molecules from SMILES with RDKit, you can write them out using AllChem.SDWriter. Best, Jennifer On Thu, May 28, 2020 at 9:51 AM Gustavo Seabra wrote: > You can open the csv file directly into Schrodinger's Maestro. The free > version can open CSV files. > > -- > Gust

Re: [Rdkit-discuss] Are any of the UGM talks recorded?

OK Thanks, I'll just have to try and come next time then. On Thu, Mar 5, 2020 at 3:50 AM Greg Landrum wrote: > Hi Jennifer, > > We don't have recordings of any of the UGM presentations. Sorry. > > -greg > > > On Wed, Mar 4, 2020 at 6:57 PM Jennifer Wei v

[Rdkit-discuss] Are any of the UGM talks recorded?

Hi All, I was wondering if any of the UGM talks are recorded. I'm particularly interested in this talk by Robert Sayle from the 2019 UGM. Thanks! Jennifer ___ Rdkit-discu

Re: [Rdkit-discuss] Molecules not rendere in Dataframe

Jan, I think this is the same issue you ran into in your example colab? On Mon, Nov 4, 2019 at 2:03 PM Markus Heller wrote: > Hi, > > > > In a Jupyter notebook, the following code does not show renderings of the > molecules in a Pandas dataframe: > > > > > > from rdkit import Chem > > from rdki