search

dptech-corp / Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program
189 stars 39 forks source link

can #50

Closed zengdashi closed 1 year ago

zengdashi commented 1 year ago

can uni-dock generate 3d model for ligand using a 2d structure ?

zhengh96 commented 1 year ago

Unfortunately, Uni-Dock does not generate 3D models for ligands using a 2D structure. Uni-Dock only samples the user-defined rotatable torsions to change conformations. You would need to generate the 3D conformations of your 2D molecule(s) before using Uni-Dock. Tools like RDKit and OpenBabel can be helpful for this purpose.

zengdashi commented 1 year ago

Thanks for your answer!