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[bug#58261] [PATCH v2 09/13] gnu: Add coordgenlibs.
From: |
David Elsing |
Subject: |
[bug#58261] [PATCH v2 09/13] gnu: Add coordgenlibs. |
Date: |
Thu, 13 Oct 2022 21:00:31 +0000 |
Liliana Marie Prikler <liliana.prikler@gmail.com> writes:
> Am Freitag, dem 07.10.2022 um 15:21 +0000 schrieb David Elsing:
>> * gnu/packages/chemistry.scm (coordgenlibs): New variable.
>> ---
>> gnu/packages/chemistry.scm | 27 +++++++++++++++++++++++++++
>> 1 file changed, 27 insertions(+)
>>
>> diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
>> index 6eb1e4a694..1510cbab41 100644
>> --- a/gnu/packages/chemistry.scm
>> +++ b/gnu/packages/chemistry.scm
>> @@ -791,3 +791,30 @@ (define-public maeparser
>> (synopsis "Maestro file parser")
>> (description "maeparser is a parser for Schrodinger Maestro
>> files.")
>> (license license:expat)))
>> +
>> +(define-public coordgenlibs
>> + (package
>> + (name "coordgenlibs")
>> + (version "3.0.1")
>> + (source (origin
>> + (method git-fetch)
>> + (uri (git-reference
>> + (url
>> "https://github.com/schrodinger/coordgenlibs/")
>> + (commit (string-append "v" version))))
>> + (file-name (git-file-name name version))
>> + (sha256
>> + (base32
>> +
>> "0d09x3v38i9y184bml020bq7xizdrdwng38qmdxlplzfhqkjdidv"))))
>> + (build-system cmake-build-system)
>> + (native-inputs (list boost))
>> + (inputs (list maeparser))
>> + (arguments
>> + (list
>> + #:configure-flags
>> + #~(list "-DCOORDGEN_RIGOROUS_BUILD=OFF"
>> + "-DCOORDGEN_USE_MAEPARSER=ON")))
>> + (home-page "https://github.com/schrodinger/coordgenlibs/")
>> + (synopsis "2D coordinate generation")
>> + (description "@code{coordgenlibs} contains algorithms to
>> generate 2D
>> +coordinates. It has an emphasis on quality rather than speed.")
> It emphasises quality over speed. That being said, is it that hard to
> generate points? What's the full context here?
Ah, it's 2D coordinates for molecules. :)
>> + (license license:bsd-3)))
- [bug#58261] [PATCH v3 15/15] gnu: Add rdkit., (continued)
- [bug#58261] [PATCH v2 01/13] gnu: Add fast-float., David Elsing, 2022/10/07
- [bug#58261] [PATCH v2 05/13] gnu: Add optionparser., David Elsing, 2022/10/07
- [bug#58261] [PATCH v2 08/13] gnu: Add maeparser., David Elsing, 2022/10/07
- [bug#58261] [PATCH v2 09/13] gnu: Add coordgenlibs., David Elsing, 2022/10/07
- [bug#58261] [PATCH v2 11/13] gnu: Add avalontoolkit., David Elsing, 2022/10/07
- [bug#58261] [PATCH v2 13/13] gnu: Add rdkit., David Elsing, 2022/10/07
- [bug#58261] [PATCH v2 02/13] gnu: Add pocketfft., David Elsing, 2022/10/07
- [bug#58261] [PATCH v2 03/13] gnu: Add sajson., David Elsing, 2022/10/07