Re: [Rdkit-discuss] [ext] Re: Taylor-Butina clustering

Hi Francesca, adding to David's comment, we do have some material for beginners that also covers and applies Butina clustering that may be useful: https://github.com/volkamerlab/teachopencadd/blob/master/teachopencadd/talktorials/T005_compound_clustering/talktorial.ipynb Best, Andrea

Re: [Rdkit-discuss] [ext] Re: Autodock Vina

Hi Velik, though unrelated to RDKit ... in our TeachOpenCADD platform - though still living in an PR to be released soon (PR #74) - we talk about protein-ligand docking using smina (starting fr

Re: [Rdkit-discuss] [ext] Rdkit Machine Learning Project

Dear Aditya, we have recently put together some material that might be helpful to get started, have a look at: https://github.com/volkamerlab/teachopencadd Talktorials T004 and T007

[Rdkit-discuss] 1PhD & 1PostDoc position, located at Charité Berlin, starting ~Jan 2019

Dear All, sorry for being a bit off-topic but: We are seeking a talented PhD student and a talented postdoctoral fellow to work at the interface of structure-informed machine learning and alchemical free energy calculations as part of an exciting new collaboration between newly assigned BIH Ei

Re: [Rdkit-discuss] [ext] online sdf to mol2 converter

Maybe try NAOMI from Matthias Rarey's group (https://www.zbh.uni-hamburg.de/forschung/amd/software/naomi.html) Best, Andrea Prof. Dr. Andrea Volkamer In-silico Toxicology Group, Institute of Physiology, Char

[Rdkit-discuss] Hotels for 6th RDKit UGM 2017 in Berlin

Dear all, we just heard that the Berlin marathon and German elections are on the Sunday after the RDKit UGM (20-22 September 2017). Thus, we recommend you start booking your hotel rooms as soon as possible. For clarity: The first 2 days of the UGM will take place at Freie Universität in Da

[Rdkit-discuss] show ROMol column in table

Dear all, I have trouble showing a table including a ROMol column. # Add column to dataframe PandasTools.AddMoleculeColumnToFrame(df, smilesCol='smiles') # Remove compounds that couldn't be built df = df[~df.ROMol.isnull()] This works fine, but when I want to display it (df.head()), I get the fo

[Rdkit-discuss] 6th RDKit UGM in Berlin

Dear all, this year's RDKit User Group Meeting will take place from 20-22 September in Berlin, Germany and is being co-hosted by Andrea Volkamer (Charité - Universitätsmedizin Berlin) and Gerhard Wolber (Freie Universität Berlin). Registration for the RDKit UGM is free: https://www.eventbrite.c