From: Francois Berenger <berenger@riken.jp>
To: caml-list <caml-list@inria.fr>
Subject: [Caml-list] First official release of ACPC, a ligand-based virtual screening tool
Date: Mon, 12 May 2014 13:31:44 +0900 [thread overview]
Message-ID: <53704EB0.7070303@riken.jp> (raw)
In-Reply-To: <53704D22.5040005@riken.jp>
Dear list,
I am very pleased to announce the first official release of ACPC.
ACPC is an open source tool for ligand-based virtual screening
(a chemoinformatics task), using autocorrelation of partial charges.
It is, of course, available in OPAM:
$ opam install acpc
On the OCaml side of things, ACPC uses
- batteries as its standard library
- parmap for parallelization (in case several queries are run against
the same "database" of molecules)
- dolog (a lazy logger)
- obuild for compilation (cf.
https://github.com/UnixJunkie/ACPC/blob\/master/acpc.obuild for the neat
build description obuild allows)
A very short documentation with some usage examples is available
here:
https://github.com/UnixJunkie/ACPC/blob/master/README.md
The scientific article is freely available here:
http://www.jcheminf.com/content/6/1/23/abstract
The source code is here:
https://github.com/UnixJunkie/ACPC
The dataset used to validate the software is here:
http://www.riken.jp/zhangiru/\
software/DUD_ACPC_1.0_validation.tar.xz
The funny logo was kindly created by my colleague, Dr. Arnout Voet.
--
Best regards,
Francois Berenger.
parent reply other threads:[~2014-05-12 4:31 UTC|newest]
Thread overview: expand[flat|nested] mbox.gz Atom feed
[parent not found: <53704D22.5040005@riken.jp>]
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