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Pharmacy, Bioinformatics, Medicinal Chemistry +13

NMRPipe: A multidimensional spectral processing system based on UNIX pipes

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AQUA and PROCHECK-NMR: Programs for checking the quality of protein structures solved by NMR

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<i>PRODRG</i>: a tool for high-throughput crystallography of protein–ligand complexes

Alexander W. Schüttelkopf, Daan M. F. van Aalten · Acta Crystallographica Section D Biological Crystallography · 2004 · 4.8K citations · Full text

Life Sciences, Medicinal Chemistry, Computational Chemistry +16

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

Johann Gasteiger, Mario Marsili · Tetrahedron · 1980 · 4.1K citations

Natural Sciences, Chemistry, Physics +10