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SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects
Paolo Tosco1, Thomas Balle, Fereshteh Shiri
1Department of Drug Science, University of Torino, Via Pietro Giuria 9, 10125 Torino, Italy. paolo.tosco@unito.it
Journal of Molecular Modeling
|May 17, 2011
Abstract:
An open-source tool capable of converting SD files (and virtually any other format through OpenBabel) into MMFF-typed XYZ coordinate files to be used with TINKER is described. SDF2XYZ2SDF allows including the power of TINKER molecular mechanics computations in automated cheminformatics workflows, such as conformational searches and virtual screening protocols.

