title: SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects.
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.
authors.affiliation: Department of Drug Science, University of Torino, Via Pietro Giuria 9, 10125 Torino, Italy. paolo.tosco@unito.it
authors.forename: Paolo
authors.initials: P
authors.lastname: Tosco
authors.forename: Thomas
authors.initials: T
authors.lastname: Balle
authors.forename: Fereshteh
authors.initials: F
authors.lastname: Shiri
mesh_terms: D002621:Chemistry; D016208:Databases, Factual; D007256:Information Systems; D012984:Software