schrojunzhang / KarmaDock

https://www.nature.com/articles/s43588-023-00511-5
Apache License 2.0
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Steric clash in docking result file #5

Open Le-Phung-Hien opened 1 year ago

Le-Phung-Hien commented 1 year ago

Hi Xujun,

I run karmadock with this receptor receptor.pdb.txt, ligand ligand.smi.txt, and crystal ligand Crystal_lig.mol2.txt. Many output structure have steric clash with the receptor file, e.g. CP1_pred_align_corrected.sdf.txt or CP6_pred_align_corrected.sdf.txt.

output

I have use the yaml file in test.zip to build environment.

Where do you thing is the issue?

Thanks!

Hien