Unlocking Efficiency: Open Source Software Reduces Time Consumption of Computational Chemistry Experiments

Open-source software can save computational chemists a lot of time

New software can simplify the creation, launch and analysis of computational chemistry experiments. This software called AQME is available for free and under an open-source licence. It could help to make calculations more efficient as well as accelerate automated analyses.

Juan Vicente Alegre Requena is the lead author of this study. He works at the Institute of Chemical Synthesis and Homogeneous Catalysis in Zaragoza. He explains that in modern molecular simulators, the study of a single chemical reaction involves over 500 calculations. The time it takes to generate all the input files and launch the calculations, as well as analyse the results, is enormous, especially when unexpected mistakes occur.

Alegre and his co-workers decided to create a software that would allow them to bypass several steps in the calculation process and speed up calculations. AQME has many advantages. It uses simple inputs instead of 3D chemical structures that are usually needed by other solutions. \”It is extremely easy,\” says Alegre. AQME can be installed in a few minutes. The only input required is a Smiles string. Smiles was developed by chemist Dave Weininger, a coder, in the late 80s. It converts complex chemical structure into a series of letters and numeric values that are machine readable. The cross-compatibility of Smiles could enable integration with machine-learning and chemical databases, which are largely based on Smiles datasets, says Alegre.