GNU bug report logs - #77394
[PATCH 0/5] Update rdkit to 2024.09.6

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From: help-debbugs <at> gnu.org (GNU bug Tracking System)
To: Andreas Enge <andreas <at> enge.fr>
Cc: tracker <at> debbugs.gnu.org
Subject: bug#77394: closed ([PATCH 0/5] Update rdkit to 2024.09.6)
Date: Tue, 08 Apr 2025 11:30:02 +0000

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Your message dated Tue, 8 Apr 2025 13:29:40 +0200
with message-id <Z_UIpBGZgdqxzdHg <at> jurong>
and subject line Re: [PATCH 5/5] gnu: rdkit: Update to 2024.09.6.
has caused the debbugs.gnu.org bug report #77394,
regarding [PATCH 0/5] Update rdkit to 2024.09.6
to be marked as done.

(If you believe you have received this mail in error, please contact
help-debbugs <at> gnu.org.)


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From: David Elsing <david.elsing <at> posteo.net>
To: guix-patches <at> gnu.org
Cc: David Elsing <david.elsing <at> posteo.net>
Subject: [PATCH 0/5] Update rdkit to 2024.09.6
Date: Sun, 30 Mar 2025 22:04:10 +0000

This patch series updates rdkit and some of its dependencies.
The build now depends on the CMake files of the NumPy extension of
Boost.Python and rdkit depends on python-numpy anyway, so I added a package
variant of boost with it enabled.

David Elsing (5):
  gnu: inchi: Update to 1.07.3.
  gnu: yaehmop: Update to 2024.03.1.
  gnu: Add boost-with-numpy.
  gnu: Add pubchem-align3d.
  gnu: rdkit: Update to 2024.09.6.

 gnu/packages/boost.scm                        |   8 +
 gnu/packages/chemistry.scm                    | 186 +++++++++++-------
 ...rdkit-unbundle-external-dependencies.patch | 183 +++++++++++++++--
 3 files changed, 291 insertions(+), 86 deletions(-)

-- 
2.48.1

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From: Andreas Enge <andreas <at> enge.fr>
To: David Elsing <david.elsing <at> posteo.net>
Cc: 77394-done <at> debbugs.gnu.org
Subject: Re: [PATCH 5/5] gnu: rdkit: Update to 2024.09.6.
Date: Tue, 8 Apr 2025 13:29:40 +0200

Hello David,

I have just pushed with the few changes you suggested.

Concerning boost-with-numpy, it also needed a "name" field, since
otherwise there was a commandline collision between the two packages.
In the end I opted for "boost-numpy" for the name field and the variable
name, since we already have "boost-mpi" and it felt consistent.

Thanks, closing!

Andreas

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