TLDR:newbuild3d: Difference between revisions
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Latest revision as of 05:29, 9 August 2022
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