…If we consider that one of the purposes of publication is to offer testable data, then it would seem that a minimum requirement would be that where computer programs and their results are presented, the author will make source code available on request. ACS could render good service by undertaking the distribution of such requested code. Furthermore, I would make it a condition for publication that such source code be provided. If the scientist is unwilling to disclose his code because he wishes to engage in a commercial venture, then I suggest that he be invited to take out a paid advertisement in the journal and be denied the privilege of publication to promote his product.
Science moves forward only insofar as observations can be validated and put to use by a third party. Chemical informatics is no different from any other field in this respect. Yet publications of the type Mr. Figueras opposed can still be found in 2006. Why is this?
At issue isn't just software. The ACS has recently spoken out on the necessity of open data sets. As a condition for publication, any data reported in a manuscript must now either appear in Supplementary Material or be “readily available, without infringements or restrictions.” Although this is a positive development, the wait continues for an equivalent statement on the availability of source code.
Open software systems and open data packages are most useful when they can be readily found by others and used together. In an effort to work on this problem, several individuals, including myself, formed The Blue Obelisk group. Through this group and others like it, like-minded researchers can begin to reap the benefits of openness enjoyed by other fields.