Article

ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns

2019-06-21

Abstract excerpt

Force fields are used in a variety of research fields including computer-aided drug design, biomaterials, and polymer chemistry. However, force fields also continue to limit the accuracy of predictions of physical properties. Current parameterization of these force fields involves a huge amount of human effort -- often years of work -- and depends heavily on the chemical intuition of those involved. The Open Force...

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Identifiers and source

Literature Corpus work: 0490fbf9-f044-5209-a885-ff5318786ff2
DOI: 10.26434/chemrxiv.8304578.v1

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