sdf2xyz2sdf: How to exploit TINKER power in cheminformatics projects

Publikation: Bidrag der ikke har en tekstformSoftwareprogramForskning

Standard

sdf2xyz2sdf : How to exploit TINKER power in cheminformatics projects. Tosco, Paolo (Udvikler); Balle, Thomas (Udvikler). 2011.

Publikation: Bidrag der ikke har en tekstformSoftwareprogramForskning

Harvard

Tosco, P & Balle, T, sdf2xyz2sdf: How to exploit TINKER power in cheminformatics projects, 2011, Softwareprogram.

APA

Tosco, P. (Udvikler), & Balle, T. (Udvikler). (2011). sdf2xyz2sdf: How to exploit TINKER power in cheminformatics projects. Softwareprogram, Hentet fra http://sdf2xyz2sdf.sourceforge.net/

Vancouver

Tosco P (Udvikler), Balle T (Udvikler). sdf2xyz2sdf: How to exploit TINKER power in cheminformatics projects 2011.

Author

Tosco, Paolo (Udvikler) ; Balle, Thomas (Udvikler). / sdf2xyz2sdf : How to exploit TINKER power in cheminformatics projects. [Softwareprogram].

Bibtex

@misc{fd218404138b4eb68259e3c38c15b7a3,
title = "sdf2xyz2sdf: How to exploit TINKER power in cheminformatics projects",
abstract = "Description sdf2xyz2sdf is an open-source software aimed at converting SDF files into TINKER XYZ files (and viceversa) while performing automatic assignment of MMFF94 atom types, bond types and charges. The sdf2xyz2sdf package consists of two programs: •sdf2tinkerxyz •tinkerxyz2sdf sdf2xyz2sdf depends on OpenBabel for MMFF atom type and charge assignment. Since input to sdf2tinkerxyz is entered through standard input, and output from tinkerxyz2sdf is printed on standard output, it is possible to pipe output from OpenBabel into sdf2tinkerxyz, or to pipe tinkerxyz2sdf output into OpenBabel, so that virtually any format conversion from/to TINKER XYZ may be accomplished. Interestingly, also ionic heteroaromatic rings which could not be assigned proper charges by the original TINKER-MMFF code are correctly accounted for by sdf2xyz2sdf.",
keywords = "Former Faculty of Pharmaceutical Sciences",
author = "Paolo Tosco and Thomas Balle",
note = "Publication describing this software, CURIS id: 33803838",
year = "2011",
language = "English",

}

RIS

TY - COMP

T1 - sdf2xyz2sdf

T2 - How to exploit TINKER power in cheminformatics projects

A2 - Tosco, Paolo

A2 - Balle, Thomas

N1 - Publication describing this software, CURIS id: 33803838

PY - 2011

Y1 - 2011

N2 - Description sdf2xyz2sdf is an open-source software aimed at converting SDF files into TINKER XYZ files (and viceversa) while performing automatic assignment of MMFF94 atom types, bond types and charges. The sdf2xyz2sdf package consists of two programs: •sdf2tinkerxyz •tinkerxyz2sdf sdf2xyz2sdf depends on OpenBabel for MMFF atom type and charge assignment. Since input to sdf2tinkerxyz is entered through standard input, and output from tinkerxyz2sdf is printed on standard output, it is possible to pipe output from OpenBabel into sdf2tinkerxyz, or to pipe tinkerxyz2sdf output into OpenBabel, so that virtually any format conversion from/to TINKER XYZ may be accomplished. Interestingly, also ionic heteroaromatic rings which could not be assigned proper charges by the original TINKER-MMFF code are correctly accounted for by sdf2xyz2sdf.

AB - Description sdf2xyz2sdf is an open-source software aimed at converting SDF files into TINKER XYZ files (and viceversa) while performing automatic assignment of MMFF94 atom types, bond types and charges. The sdf2xyz2sdf package consists of two programs: •sdf2tinkerxyz •tinkerxyz2sdf sdf2xyz2sdf depends on OpenBabel for MMFF atom type and charge assignment. Since input to sdf2tinkerxyz is entered through standard input, and output from tinkerxyz2sdf is printed on standard output, it is possible to pipe output from OpenBabel into sdf2tinkerxyz, or to pipe tinkerxyz2sdf output into OpenBabel, so that virtually any format conversion from/to TINKER XYZ may be accomplished. Interestingly, also ionic heteroaromatic rings which could not be assigned proper charges by the original TINKER-MMFF code are correctly accounted for by sdf2xyz2sdf.

KW - Former Faculty of Pharmaceutical Sciences

M3 - Computer programme

ER -

ID: 34403188