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3 Commits

Author SHA1 Message Date
David Elsing
2779928b9c gnu: rdkit: Update to 2024.09.6. 
* gnu/packages/chemistry.scm (rdkit): Update to 2024.09.6.
[arguments]: Disable more failing tests.
[inputs]: Add pubchem-align3d.
[native-inputs]: Replace boost with boost-numpy. Add python-pytest.
* gnu/packages/patches/rdkit-unbundle-external-dependencies.patch: Adjust patch.

Change-Id: I165ebfeaef1f9d4b8c659cfdac65b45b0bc90188
Signed-off-by: Andreas Enge <andreas@enge.fr>
 2025-04-08 13:24:38 +02:00
David Elsing
e5bfc462dd gnu: rdkit: Update to 2023.09.4. 
* gnu/packages/chemistry.scm (rdkit): Update to 2023.09.4.
[arguments]: Skip testConrec test in check phase.
[native-inputs]: Replace catch2 with catch2-3.
* gnu/packages/patches/rdkit-unbundle-external-dependencies.patch: Adjust
patch.
[supported-systems]: New field.

Signed-off-by: Christopher Baines <mail@cbaines.net>
 2024-02-13 11:04:48 +00:00
David Elsing
18f95f9335 gnu: Add rdkit. 
* gnu/packages/chemistry.scm (rdkit): New variable.

Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com>
 2022-10-15 12:05:15 +02:00