Fast-HInt-ppi 0.2.2__tar.gz → 0.2.3__tar.gz

{fast_hint_ppi-0.2.2 → fast_hint_ppi-0.2.3}/Fast_HInt/Fast_HInt.py

@@ -190,7 +190,6 @@ def main() :
     prio_list_MSA = prioritize_by_vram_fit(job_with_vram_length, First_batch, GPU)
     batch_MSA = []
     if prio_list_MSA != [] :
-        prio_list_MSA.pop(0) #remove first batch
         for batch in prio_list_MSA :
             new_prio_list = []
             for prot in batch :

{fast_hint_ppi-0.2.2 → fast_hint_ppi-0.2.3}/Fast_HInt/Utils_HInt.py

@@ -1147,28 +1147,30 @@ def manager(jobs_pending, HInt_object, CPU, multi_scoring, Informations_dict, GP
 
                 free = max_vram - gpu_vram_used[gpu_id]
                 if job_vram <= free and (multi_job_per_gpu or len(jobs_running[gpu_id]) == 0) :
-                    p = multiprocessing.Process(target=gpu_job_runner,
-                        args=(gpu_id,
-                            interaction,
-                            job_vram,
-                            result_queue,
-                            Path_AlphaFold_Data,
-                            Path_Pickle_Feature,
-                            interaction_type,
-                            AF_version,
-                            seq_bait, 
-                            Baits,
-                            compound
-                        ),
-                    )
-
-                    p.start()
-
-                    gpu_vram_used[gpu_id] += job_vram
-                    jobs_running[gpu_id].append((interaction, p))
-                    jobs_pending.remove((interaction, job_vram))
-                    launched = True
-                    break
+                    if interaction_type == "Compounds" or os.path.exists(f"{Path_Pickle_Feature}{interaction.strip().split(";")[-1]}.pkl") :
+
+                        p = multiprocessing.Process(target=gpu_job_runner,
+                            args=(gpu_id,
+                                interaction,
+                                job_vram,
+                                result_queue,
+                                Path_AlphaFold_Data,
+                                Path_Pickle_Feature,
+                                interaction_type,
+                                AF_version,
+                                seq_bait, 
+                                Baits,
+                                compound
+                            ),
+                        )
+    
+                        p.start()
+    
+                        gpu_vram_used[gpu_id] += job_vram
+                        jobs_running[gpu_id].append((interaction, p))
+                        jobs_pending.remove((interaction, job_vram))
+                        launched = True
+                        break
 
             if launched :
                 break

{fast_hint_ppi-0.2.2 → fast_hint_ppi-0.2.3}/Fast_HInt_ppi.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: Fast_HInt-ppi
-Version: 0.2.2
+Version: 0.2.3
 Summary: A tool to find homologous interactions and speed up AlphaFold-based structural modeling.
 Home-page: https://github.com/Qrouger/HInt
 Author: Quentin Rouger

{fast_hint_ppi-0.2.2 → fast_hint_ppi-0.2.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: Fast_HInt-ppi
-Version: 0.2.2
+Version: 0.2.3
 Summary: A tool to find homologous interactions and speed up AlphaFold-based structural modeling.
 Home-page: https://github.com/Qrouger/HInt
 Author: Quentin Rouger

{fast_hint_ppi-0.2.2 → fast_hint_ppi-0.2.3}/setup.py

@@ -4,7 +4,7 @@ from setuptools import setup
 
 setup(
     name='Fast_HInt-ppi',
-    version='0.2.2',
+    version='0.2.3',
     description=(
         'A tool to find homologous interactions and speed up AlphaFold-based structural modeling.'
     ),