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

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Message #170 received at 58261 <at> debbugs.gnu.org (full text, mbox):

From: Liliana Marie Prikler <liliana.prikler <at> gmail.com>
To: David Elsing <david.elsing <at> posteo.net>, 58261 <at> debbugs.gnu.org
Subject: Re: [PATCH v2 09/13] gnu: Add coordgenlibs.
Date: Sun, 09 Oct 2022 13:56:14 +0200

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?
> +    (license license:bsd-3)))

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