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Fig. 7 | Journal of Cheminformatics

Fig. 7

From: Chemoinformatics and structural bioinformatics in OCaml

Fig. 7

Git diff after parallelization of EleKit. Parallelizing EleKit using Parmap was a two lines change in \(\sim 3000\) lines of code. All program development and debugging was done on sequential code. With an electrostatic calculation run-time of approximately 2 min per small molecule, parallelization was mandatory for production use of EleKit on thousands of molecules

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