Re: [Rdkit-discuss] Question about pKa prediction using RDKit

Hi Brian. Unfortunately, I haven't gotten any additional responses. This isn't a topic you've looked into, is it? Thanks! On Mon, Oct 16, 2017, 3:37 PM Bennion, Brian wrote: > Hello Jacob, > > Have you received any offline replies to this post? > > brian > > >

[Rdkit-discuss] create 2D structure image with text

Dear all: I was wondering if somebody could tell me if it is possible to create a 2D picture drawing of a molecule combined with some text, let's say some SAR data? Any suggestions would be highly appreciated. All the best, Markus

Re: [Rdkit-discuss] Question about pKa prediction using RDKit

Hello Jacob, Have you received any offline replies to this post? brian From: Jacob D Durrant Sent: Thursday, October 12, 2017 10:21:46 PM To: rdkit-discuss@lists.sourceforge.net Subject: [Rdkit-discuss] Question about pKa prediction using

[Rdkit-discuss] GetAlignmentTransform

Hi, I have a weird problem with the GetAlignmentTransform function when using the atomMap argument. Depending how I create the underlying tuples and pass them via zip into the function call, I do get back the transformation matrix or the error message "cannot extract desired type from

[Rdkit-discuss] If we want a molecular surfacing implementation in rdkit ...

Hello, I found this open source implementation recently: Website: https://zhanglab.ccmb.med.umich.edu/EDTSurf/ C++ Code: https://zhanglab.ccmb.med.umich.edu/EDTSurf/EDTSurf.zip Paper: "Generating Triangulated Macromolecular Surfaces by Euclidean Distance Transform"