[Rdkit-discuss] Windows C# .NET

Dear RDKit community, I am planning to use RDKit (incl. the cartridge) with an existing C# .NET environment on Windows. I see that Windows & .NET is not a focus of RDKit, yet to me the following two options seem most promising: - Installing Anaconda, Postgresql and the cartridge on WSL

[Rdkit-discuss] Apparent problem with GetSubstructMatch?

Hi all, sorry I realise you're probably all busy down in Chemistry with the meeting to give a quick answer to a problem I'm having with GetSubstructMatch. Basically I need to get the mapping between the reactants and the products in the form of the atom indices in the product Smiles in the order o

[Rdkit-discuss] smarts substructure query match = FALSE?

Hi folks, This looks as if HasSubstructMatch should return TRUE, so why is it FALSE? [Python 3.6, RDKit 2017.09.3] from rdkit import Chem from rdkit.Chem import Draw patt = Chem.MolFromSmarts("[*,#1]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](\[*,#1])=[#7]\[#6]-1=[#6]-[#6](-[*,#1])=[#6](-[*,#1])

Re: [Rdkit-discuss] smarts substructure query match = FALSE?

Hi Steeve, you have an imine bond in your smarts instead of an aromatic bond. It cannot match. [image: image.png] Best, Alexis On Tue, 18 Sep 2018 at 15:30, Stephen O'hagan wrote: > Hi folks, > > > > This looks as if HasSubstructMatch should return TRUE, so why is it FALSE? > [Python 3.6, RDK

Re: [Rdkit-discuss] Finding out the origin of product atoms after applying a reaction

Hi Greg, Thank you, it's great to hear that it's fixed! I'll give it a try with the next release. Best, Ivan On Mon, Sep 17, 2018 at 11:38 PM, Greg Landrum wrote: > As an FYI: the changes to carry reactant atom indices over into reaction > products are already merged and will be in the next re

[Rdkit-discuss] Line recall/edit non-functional in Python 3.6.5 interpreter from miniconda3 RDKit install?

Hi all, I'm finding that the line recall/edit function is broken in the Python 3.6.5 interpreter from miniconda3 installation of RDKit, i.e. the arrow keys just type out the escape sequences. If I use miniconda2 instead it's fine. Also line recall/edit works in the system (Kubuntu 18.04.1) versio

Re: [Rdkit-discuss] Apparent problem with GetSubstructMatch?

Dear Ian, print(Chem.MolToMolBlock(ps[0][0]))   produces: RDKit 2D 6 5 0 0 0 0 0 0 0 0999 V2000 6.49520.75000. O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0. C 0 0 0 0 0 0 0 0 0 0 0 0 3.89710.75000. C 0 0

Re: [Rdkit-discuss] Line recall/edit non-functional in Python 3.6.5 interpreter from miniconda3 RDKit install?

Dear Ian, print(Chem.MolToMolBlock(ps[0][0]))   produces: RDKit 2D 6 5 0 0 0 0 0 0 0 0999 V2000 6.49520.75000. O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0. C 0 0 0 0 0 0 0 0 0 0 0 0 3.89710.75000. C 0 0