Journal of Molecular Modeling

, 17:3021

SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects

Software Report

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.

Keywords

Cheminformatics MMFF94 Molecular mechanics TINKER 

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Copyright information

© Springer-Verlag 2011

Authors and Affiliations

  1. 1.Department of Drug ScienceUniversity of TorinoTorinoItaly
  2. 2.Department of Medicinal Chemistry, The Faculty of Pharmaceutical SciencesUniversity of CopenhagenCopenhagenDenmark
  3. 3.Faculty of ChemistryRazi UniversityKermanshahIran

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