SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects

Research output: Contribution to journalJournal articleResearchpeer-review

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.
Original languageEnglish
JournalJournal of Molecular Modeling
Volume17
Issue number11
Pages (from-to)3021-3023
ISSN1610-2940
DOIs
Publication statusPublished - Nov 2011

Bibliographical note

Keywords: cheminformatics, MMFF94, molecular mechanics, TINKER

ID: 33803838