SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

Paolo Tosco, Thomas Balle, Fereshteh Shiri

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.
OriginalsprogEngelsk
TidsskriftJournal of Molecular Modeling
Vol/bind17
Udgave nummer11
Sider (fra-til)3021-3023
ISSN1610-2940
DOI
StatusUdgivet - nov. 2011

Bibliografisk note

Keywords: cheminformatics, MMFF94, molecular mechanics, TINKER

ID: 33803838