sirimullalab / DLSCORE

DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity
MIT License
49 stars 19 forks source link

Handling multiple ligands #12

Open nathanmlim opened 3 years ago

nathanmlim commented 3 years ago

Another question: When I convert a PDB file with multiple ligands to a PDBQT, the code seems to only process the first ligand and not the rest, as I only get 1 score reported. Does the code require that I split the multiple ligands into separate files and process the files one at a time?