Re: [Rdkit-discuss] Having trouble getting RDKIT to recognize LiAsF6

On Fri, Nov 24, 2017 at 10:32 PM, Yoolhee Kim wrote: > > Thank you for your reply! > > I'm not super familiar with RDKIT... could you please elaborate on how to > fix this problem? > > Ah, sorry, it's something that needs to be fixed in the C++ code. The bug report is filed: https://github.com/rd

[Rdkit-discuss] RPM maintenance status

Hi all, I just realized I was unsubscribed from this list since some time so I got back on the train. For those wondering about the current status of the rdkit RPM package in Fedora (and CentOS/RHEL via EPEL), I didn't abandoned maintenance but, unfortunately, the latest few releases were impossib

Re: [Rdkit-discuss] Stop bond highlights

Hi Nick, When you import IPythonConsole it monkey patches the substructure function so that it saves info about the results when you do a substructure search on a molecule. The data member is called __sssAtoms, and if you delete that you should no longer get the coloring: Heres a bit of demo: In

Re: [Rdkit-discuss] RPM distros

I got round to testing the debs and rpms but without success. For the debs the following were built: RDKit-2018.03.1.dev1-Linux-Development.deb RDKit-2018.03.1.dev1-Linux-Extras.deb RDKit-2018.03.1.dev1-Linux-Python.deb RDKit-2018.03.1.dev1-Linux-Runtime.deb On a clean Ubuntu Xenial system, wit

[Rdkit-discuss] 3rd advanced in silico drug design workshop in Olomouc

Dear RDKitters,   I apologize for an advertisement but it is related to RDKit also. We would like to announce 3rd Drug Design workshop which will be held in Olomouc 23-26 January 2018. It is focused on practical applications of different chemoinformatic tools for drug development. This might b