SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects
Research output: Contribution to journal › Journal article › Research › peer-review
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.
|Journal||Journal of Molecular Modeling|
|Publication status||Published - Nov 2011|
Keywords: cheminformatics, MMFF94, molecular mechanics, TINKER
- Former Faculty of Pharmaceutical Sciences