[Caml-list] First official release of ACPC, a ligand-based virtual screening tool

[Caml-list] First official release of ACPC, a ligand-based virtual screening tool

[Francois Berenger]

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.