[Rdkit-discuss] How to number the outputs of a reaction?

Hi All, I am working with atom mapping for reactions. How do I get the correct atom mapping for my products? I have tried the following: >> rxn = rdChemReactions.ReactionFromSmarts('[C:1](=[O:2])O.[N:3]>>[C:1](=[O:2])[N:3]') >> rcts_lab = (Chem.MolFromSmiles('[C:1](=[O:2])[O:3]'), Chem.MolFromSmi

Re: [Rdkit-discuss] How to number the outputs of a reaction?

e the pull request mentioned in the issue, but all the code > that does what you want should be in there. Let me know if you have any > other questions, I've spent a good amount of time on this problem. > > - Kovas > > -- > *From:* Jennifer Wei &g

Re: [Rdkit-discuss] How to number the outputs of a reaction?

lgrants.py&d=DwMFaQ&c=WO-RGvefibhHBZq3fL85hQ&r=UPzYrSHLXjnX3tYn90C8Ljjzb-yfrb1UtMOxOFh-tKk&m=84fKplcxw5Qax5fYEDsUlzLtw3JZn_wawz-VmLyJl7c&s=XXN9Jsptw1Z3CQbZSTmp_QoIv04C1lAKujRMc7iYS8Q&e=> > > > Best of luck! > Connor Coley > > On Fri, Sep 29, 2017 at 10:51

[Rdkit-discuss] Conda-rdkit custom build

is the case even when I use conda-build to build the 2016-09 branch of the main rdkit/rdkit. Connor, I'll try using your rdkit fork next. Thank you! Jennifer On Tue, Oct 3, 2017 at 7:56 AM Greg Landrum wrote: > Hi Jennifer, > > On Mon, Oct 2, 2017 at 12:59 AM, Jennifer Wei >

Re: [Rdkit-discuss] RunReactants atom mapping

Hi Ruben, I ran into this issue a few months ago. Take a look at this thread : https://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg07311.html And also Connor Coley's fork of rdkit: https://github.com/connorcoley/Rdkit

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

oks Paige Jennifer Wei José Miguel Hernández-Lobato Marwin Segler Matt Kusner ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

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

[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] 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

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