GNU bug report logs - #58261
[PATCH 00/11] Add rdkit.

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Message #191 received at 58261 <at> debbugs.gnu.org (full text, mbox):

From: David Elsing <david.elsing <at> posteo.net>
To: Liliana Marie Prikler <liliana.prikler <at> gmail.com>, 58261 <at> debbugs.gnu.org
Subject: Re: [PATCH v2 09/13] gnu: Add coordgenlibs.
Date: Thu, 13 Oct 2022 21:00:31 +0000

Liliana Marie Prikler <liliana.prikler <at> 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)))

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