Re: [Rdkit-discuss] atom indices

On Dec 9, 2015, at 1:53 PM, chris dalton wrote: > I have fragmented a molecule using GetMolFrags and want to relate the atoms > in the fragments to the original molecule. However, each fragment appears to > start at atom index 0 which prevents direct comparison with the original > atoms. One

[Rdkit-discuss] Latest version

Hi All, I'm sorry to trouble you all with this one, as I feel I should be able to do better. I'm trying to install the latest version, 2015.09.1, but I can't find it on sourceforge. The latest one I can find there is 2015.03.1. I've managed to get the ubuntu installation installed via apt-get,

Re: [Rdkit-discuss] Latest version

On Thu, Dec 10, 2015 at 11:12 AM, David Cosgrove wrote: > I've > managed to get the ubuntu installation installed via apt-get, and my python > interpreter can find it. However, I can't find the include files or object > libraries for C++ development, which is what I'm

Re: [Rdkit-discuss] Latest version

Hi All, Many thanks for the speedy replies. I obviously haven't been paying close enough attention to the project, for which I apologise. Would it be possible to update the installation docs at www.rdkit.org/docs/Install.html which is what google serves up when you ask for 'rdkit installation'?

Re: [Rdkit-discuss] Latest version

Hi David, I think that SF was abandoned in favor of GitHub, so for new releases go to https://github.com/rdkit/rdkit/releases Pozdrawiam, | Best regards, Maciek Wójcikowski mac...@wojcikowski.pl 2015-12-10 11:12 GMT+01:00 David Cosgrove : > Hi All, > > I'm

Re: [Rdkit-discuss] Latest version

Hi Dave, the RDKit source code repositories are now on GitHub https://github.com/rdkit/rdkit Please see the README.md file for pointers to documentation and other resources. Best, Riccardo ​ --

Re: [Rdkit-discuss] Latest version

On Thu, Dec 10, 2015 at 11:27 AM, David Cosgrove wrote: > > Many thanks for the speedy replies. I obviously haven't been paying close > enough attention to the project, for which I apologise. Would it be > possible to update the installation docs at >

Re: [Rdkit-discuss] Latest version

The release and binary files are on the github release page: https://github.com/rdkit/rdkit/releases/tag/Release_2015_09_2 regards Adrian 2015-12-10 11:12 GMT+01:00 David Cosgrove : > Hi All, > > I'm sorry to trouble you all with this one, as I feel I should be able

Re: [Rdkit-discuss] include cis - trans stereochemistry in ecfs to perform structure similarity

Dear Oriol, At the moment there is no way to do this. I think it should be fixable, but I need to do a bit more investigation. -greg On Mon, Dec 7, 2015 at 7:05 PM, Oriol Senan Campos wrote: > Dear RDKit community > > I am trying to compare structurally several molecules