TLDR:newbuild3d

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Purpose

Prepare a 3D library for docking with DOCK3.8 pipeline in several formats used by popular docking programs: sdf, db2, mol2, pdbqt, solv

Inputs

  • molecules.ism

Outputs

  • Tarball file contains sdf, db2, mol2, pdbqt, solv files of your molecules
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