Re: [Rdkit-discuss] Building RDKit from source under Ubuntu VM, ctest 87 tests failed out of 165. Any advice much appreciated.

Paolo, Thank you for your rapid reply. It's a great suggestion, we are getting somewhere. I ran the first Python test with the "-V" (verbose?) option and, as you can see from the output below, Python is having a problem finding the rdkit module. Do you have any suggestions on how to fix this?

Re: [Rdkit-discuss] Building RDKit from source under Ubuntu VM, ctest 87 tests failed out of 165. Any advice much appreciated.

Dear Earl, it looks like you might only need to add $RDBASE to your PYTHONPATH. p. On 13/03/2020 16:38, Earl Higgins wrote: Paolo, Thank you for your rapid reply. It's a great suggestion, we are getting somewhere. I ran the first Python test with the "-V" (verbose?) option and, as you can

Re: [Rdkit-discuss] Building RDKit from source under Ubuntu VM, ctest 87 tests failed out of 165. Any advice much appreciated.

Dear Earl, given that all Python tests are failing my guess is that you might be running the tests with a Python interpreter different from the one you have built RDKit against. Re-run one of the failing tests with -V ctest -I 2,2 -V to get some more information. Cheers, p. On 13/03/2020

[Rdkit-discuss] Building RDKit from source under Ubuntu VM, ctest 87 tests failed out of 165. Any advice much appreciated.

I am new to RDKit, and my goal is to be able to build it from source under Ubuntu 18.04.4 LTS running in a VM using Oracle VirtualBox (host Windows 10). I need to be able to build from source because, as a developer, I am on a team which is looking at making some enhancements to the MOL file

Re: [Rdkit-discuss] Building RDKit from source

This might also be of interest, I have a Dockerfile here which builds RDKit, including the postgresql cartridge: https://github.com/JBEI/clusterCAD/blob/master/debian-cheminformatics/Dockerfile Sincerely, Tyler Backman On Tue, Oct 3, 2017 at 2:45 AM, Greg Landrum wrote:

Re: [Rdkit-discuss] Building RDKit from source

Thanks for sharing that Kovas. I'm sure this will be helpful for people who don't want to/can't use anaconda. Best, -greg On Mon, Oct 2, 2017 at 7:34 PM, Kovas Palunas wrote: > Hi all, > > > I thought I'd share a script I wrote to build RDKit and Boost together >

[Rdkit-discuss] Building RDKit from source

Hi all, I thought I'd share a script I wrote to build RDKit and Boost together which has worked for me on Linux (CentOS) and Mac machines so far. I run RDKit in a virtualenv Python environment (not in anaconda), so this may only be helpful for a small group of RDKitters. Hopefully some of