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The format of the fragment file

Open YunyaJiang opened this issue 1 year ago • 0 comments

Your work is especially helpful! I found that the two fragments in the SDF file you provided are complete molecules with 3D structures. If I have two fragments, must they also be complete molecules and 3D structures? And I want to ask are fragments from ligands in the original PDB protein structure broken up? My fragment molecule for example: c1ccc((=O)(O)NC(C)(C)C)cc1”,c1nnn1

YunyaJiang avatar Sep 05 '23 05:09 YunyaJiang