From mboxrd@z Thu Jan 1 00:00:00 1970 Return-Path: X-Original-To: caml-list@sympa.inria.fr Delivered-To: caml-list@sympa.inria.fr Received: from mail2-relais-roc.national.inria.fr (mail2-relais-roc.national.inria.fr [192.134.164.83]) by sympa.inria.fr (Postfix) with ESMTPS id 9BD147EE5C for ; Mon, 12 May 2014 06:31:58 +0200 (CEST) Received-SPF: None (mail2-smtp-roc.national.inria.fr: no sender authenticity information available from domain of berenger@riken.jp) identity=pra; client-ip=134.160.33.161; receiver=mail2-smtp-roc.national.inria.fr; envelope-from="berenger@riken.jp"; x-sender="berenger@riken.jp"; x-conformance=sidf_compatible Received-SPF: Pass (mail2-smtp-roc.national.inria.fr: domain of berenger@riken.jp designates 134.160.33.161 as permitted sender) identity=mailfrom; client-ip=134.160.33.161; receiver=mail2-smtp-roc.national.inria.fr; envelope-from="berenger@riken.jp"; x-sender="berenger@riken.jp"; x-conformance=sidf_compatible; x-record-type="v=spf1" Received-SPF: Pass (mail2-smtp-roc.national.inria.fr: domain of postmaster@postman.riken.jp designates 134.160.33.161 as permitted sender) identity=helo; client-ip=134.160.33.161; receiver=mail2-smtp-roc.national.inria.fr; envelope-from="berenger@riken.jp"; x-sender="postmaster@postman.riken.jp"; x-conformance=sidf_compatible; x-record-type="v=spf1" X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AjQBAFNOcFOGoCGhnGdsb2JhbABZg1XGOgGBLQ4BAQEBAQYNCQkUKIImAQU4QBEsFg8JAwIBAgFFBg0IAQGIPQ3NeBeMMEdzb4RABIoNjzuGZY9ngWAk X-IPAS-Result: AjQBAFNOcFOGoCGhnGdsb2JhbABZg1XGOgGBLQ4BAQEBAQYNCQkUKIImAQU4QBEsFg8JAwIBAgFFBg0IAQGIPQ3NeBeMMEdzb4RABIoNjzuGZY9ngWAk X-IronPort-AV: E=Sophos;i="4.97,1032,1389740400"; d="scan'208";a="73119205" Received: from postman1.riken.jp (HELO postman.riken.jp) ([134.160.33.161]) by mail2-smtp-roc.national.inria.fr with ESMTP; 12 May 2014 06:31:56 +0200 Received: from postman.riken.jp (postman1.riken.jp [127.0.0.1]) by postman.riken.jp (Postfix) with SMTP id 1962B2588001; Mon, 12 May 2014 13:31:53 +0900 (JST) Received: from [10.64.65.124] (ipm04.gsc.riken.go.jp [134.160.83.74]) by postman.riken.jp (Postfix) with ESMTPA id E48E432A0091; Mon, 12 May 2014 13:31:52 +0900 (JST) Message-ID: <53704EB0.7070303@riken.jp> Date: Mon, 12 May 2014 13:31:44 +0900 From: Francois Berenger User-Agent: Mozilla/5.0 (X11; Linux x86_64; rv:24.0) Gecko/20100101 Thunderbird/24.5.0 MIME-Version: 1.0 To: caml-list References: <53704D22.5040005@riken.jp> In-Reply-To: <53704D22.5040005@riken.jp> X-Forwarded-Message-Id: <53704D22.5040005@riken.jp> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-PMX-Version: 6.0.0.2142326, Antispam-Engine: 2.7.2.2107409, Antispam-Data: 2014.5.12.42419 Subject: [Caml-list] First official release of ACPC, a ligand-based virtual screening tool 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.