SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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.
Originalsprog | Engelsk |
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Tidsskrift | Journal of Molecular Modeling |
Vol/bind | 17 |
Udgave nummer | 11 |
Sider (fra-til) | 3021-3023 |
ISSN | 1610-2940 |
DOI | |
Status | Udgivet - nov. 2011 |
Bibliografisk note
Keywords: cheminformatics, MMFF94, molecular mechanics, TINKER
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Forskningsområder
ID: 33803838