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sirimullalab / DLSCORE

DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity
MIT License
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<< Warning about duplicate atoms >> #8

Closed icamps closed 4 years ago

icamps commented 4 years ago

Hello,

I am using DLSCORE for the first time.

The input files were obtained from a docking made using Schrodinger Suite tools (GLIDE and Induced Fit docking protocol). I am getting warnings like below (the full output is in the attached file):

.... WARNING: Duplicate receptor atom detected: "ATOM 237 N BVAL B 29 5.157 -86.693 -37.071 0.29 26.50 -0.337 N". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 239 CA BVAL B 29 4.047 -85.753 -37.075 0.29 27.11 0.190 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 241 C BVAL B 29 3.957 -85.097 -38.460 0.29 27.68 0.349 C". Not loading this duplicate. ....

Should I be concerned? Will this affect the scoring?

The protein was downloaded from Protein Data Bank and prepared (fixed) using the Protein Preparation Wizard from the Suite.

Regards,

Camps GS1_H.txt

hassanmohsin commented 4 years ago

@icamps I don't think it will affect the score. Sorry for the late response.