One of the fundamental requirements for scientific progress is the ability to reproduce and build upon the work of others. In most scientific disciplines, reproducibility is a prerequisite for publication. Unfortunately this is not the case for molecular modeling and cheminformatics. Papers in our discipline rarely include source code. In many cases, even program executables are not available for
... [Show full abstract] others to evaluate. In addition, the supporting data for computational publications is rarely released in a readily accessible format. This letter proposes some guidelines that, if adopted, can improve the reproducibility of published computational work.