diff --git a/README.md b/README.md index 8f60d39..f290986 100644 --- a/README.md +++ b/README.md @@ -167,7 +167,7 @@ The command above will generate a folder in the current working directory, conta target = "fnat" edge_attr = ["dist"] threshold = 0.3 - pretrained_model = deeprank-GNN-esm/paper_pretrained_models/scoring_of_docking_models/gnn_esm/treg_yfnat_b64_e20_lr0.001_foldall_esm.pth.tar + pretrained_model = "deeprank-GNN-esm/paper_pretrained_models/scoring_of_docking_models/gnn_esm/treg_yfnat_b64_e20_lr0.001_foldall_esm.pth.tar" node_feature = ["type", "polarity", "bsa", "charge", "embedding"] device_name = "cuda:0" num_workers = 10 @@ -185,3 +185,5 @@ The command above will generate a folder in the current working directory, conta model.test(hdf5 = "tmpdir/GNN_esm_prediction.hdf5") ``` +### Note about input pdb files +To make sure the mapping between interface residue and ems-2 embeddings are correct, make sure that for all the chains, residue numbering in the PDB file is continuous and start with residue '1'.