add test files

app.py

@@ -5,9 +5,13 @@ import gradio as gr
 from gradio_molecule3d import Molecule3D
 from gradio_cofoldinginput import CofoldingInput
 
+import os
+
 @spaces.GPU
 def predict(jobname, inputs, recycling_steps, sampling_steps, diffusion_samples):
-    return ""
+
+    os.system("boltz predict ligand.fasta")
+    return "boltz_results_ligand/predictions/ligand/ligand_model_0.cif"
 
 with gr.Blocks() as blocks:
     gr.Markdown("# Boltz-1")

boltz_results_ligand/processed/manifest.json

@@ -0,0 +1 @@
+{"records": [{"id": "ligand", "structure": {"resolution": null, "method": null, "deposited": null, "released": null, "revised": null, "num_chains": 6, "num_interfaces": null}, "chains": [{"chain_id": 0, "chain_name": "A", "mol_type": 0, "cluster_id": -1, "msa_id": 0, "num_residues": 384, "valid": true}, {"chain_id": 1, "chain_name": "B", "mol_type": 0, "cluster_id": -1, "msa_id": 0, "num_residues": 384, "valid": true}, {"chain_id": 2, "chain_name": "C", "mol_type": 3, "cluster_id": -1, "msa_id": -1, "num_residues": 1, "valid": true}, {"chain_id": 3, "chain_name": "D", "mol_type": 3, "cluster_id": -1, "msa_id": -1, "num_residues": 1, "valid": true}, {"chain_id": 4, "chain_name": "E", "mol_type": 3, "cluster_id": -1, "msa_id": -1, "num_residues": 1, "valid": true}, {"chain_id": 5, "chain_name": "F", "mol_type": 3, "cluster_id": -1, "msa_id": -1, "num_residues": 1, "valid": true}], "interfaces": []}]}

boltz_results_ligand/processed/msa/0.npz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0cf8a0aafdd82e08c7bc774d55e85af78e6ba7e93f99fabf2858af166061b2dc
+size 23984

boltz_results_ligand/processed/structures/ligand.npz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:58ce75e2192c2bd2222f1d529729fa79d561ca2ff26675046b5832d8a7fad48b
+size 17061

ligand.fasta

@@ -0,0 +1,12 @@
+>A|protein|./msa/seq1.a3m
+MVTPEGNVSLVDESLLVGVTDEDRAVRSAHQFYERLIGLWAPAVMEAAHELGVFAALAEAPADSGELARRLDCDARAMRVLLDALYAYDVIDRIHDTNGFRYLLSAEARECLLPGTLFSLVGKFMHDINVAWPAWRNLAEVVRHGARDTSGAESPNGIAQEDYESLVGGINFWAPPIVTTLSRKLRASGRSGDATASVLDVGCGTGLYSQLLLREFPRWTATGLDVERIATLANAQALRLGVEERFATRAGDFWRGGWGTGYDLVLFANIFHLQTPASAVRLMRHAAACLAPDGLVAVVDQIVDADREPKTPQDRFALLFAASMTNTGGGDAYTFQEYEEWFTAAGLQRIETLDTPMHRILLARRATEPSAVPEGQASENLYFQ
+>B|protein|./msa/seq1.a3m
+MVTPEGNVSLVDESLLVGVTDEDRAVRSAHQFYERLIGLWAPAVMEAAHELGVFAALAEAPADSGELARRLDCDARAMRVLLDALYAYDVIDRIHDTNGFRYLLSAEARECLLPGTLFSLVGKFMHDINVAWPAWRNLAEVVRHGARDTSGAESPNGIAQEDYESLVGGINFWAPPIVTTLSRKLRASGRSGDATASVLDVGCGTGLYSQLLLREFPRWTATGLDVERIATLANAQALRLGVEERFATRAGDFWRGGWGTGYDLVLFANIFHLQTPASAVRLMRHAAACLAPDGLVAVVDQIVDADREPKTPQDRFALLFAASMTNTGGGDAYTFQEYEEWFTAAGLQRIETLDTPMHRILLARRATEPSAVPEGQASENLYFQ
+>C|ccd
+SAH
+>D|ccd
+SAH
+>E|smiles
+N[C@@H](Cc1ccc(O)cc1)C(=O)O
+>F|smiles
+N[C@@H](Cc1ccc(O)cc1)C(=O)O