SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects
Research output: Contribution to journal › Journal article › Research › peer-review
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SDF2XYZ2SDF : how to exploit TINKER power in cheminformatics projects. / Tosco, Paolo; Balle, Thomas; Shiri, Fereshteh.
In: Journal of Molecular Modeling, Vol. 17, No. 11, 11.2011, p. 3021-3023.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - SDF2XYZ2SDF
T2 - how to exploit TINKER power in cheminformatics projects
AU - Tosco, Paolo
AU - Balle, Thomas
AU - Shiri, Fereshteh
N1 - Keywords: cheminformatics, MMFF94, molecular mechanics, TINKER
PY - 2011/11
Y1 - 2011/11
N2 - 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.
AB - 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.
KW - Former Faculty of Pharmaceutical Sciences
U2 - 10.1007/s00894-011-1111-7
DO - 10.1007/s00894-011-1111-7
M3 - Journal article
C2 - 21573895
VL - 17
SP - 3021
EP - 3023
JO - Journal of Molecular Modeling
JF - Journal of Molecular Modeling
SN - 1610-2940
IS - 11
ER -
ID: 33803838