<commit_before>[DEFAULT]
mol2_path = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/ligand/mol2/
pdbqt_ligand_path = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/ligand/pdbqt/
pdb_ligand_path = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/ligand/pdb/
pdb_path = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/receptor/
pdbqt_receptor_path = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/receptor/pdbqt/
path_save_structure = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/structures/
path_save_log = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/log
path_analysis = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/analysis
ligand_database_path_file = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/ligand/Database/database.txt

[VINA]
pythonsh = /home/faccioli/Programs/MGLTools-1.5.6/bin/pythonsh
script_ligand4 = /home/faccioli/Programs/MGLTools-1.5.6/MGLToolsPckgs/AutoDockTools/Utilities24/prepare_ligand4.py
script_receptor4 = /home/faccioli/Programs/MGLTools-1.5.6/MGLToolsPckgs/AutoDockTools/Utilities24/prepare_receptor4.py
script_pdbqt_to_pdb = /home/faccioli/Programs/MGLTools-1.5.6/MGLToolsPckgs/AutoDockTools/Utilities24/pdbqt_to_pdb.py
config_file = config_complexo_dm.txt
vina_program = /home/faccioli/Programs/autodock_vina_1_1_2_linux_x86/bin/vina
exhaustiveness = 10

[ZINCDB]
path_downloaded = /disco1/zinc_db

[DRUGDESIGN]
path_spark_drugdesign = /home/faccioli/workspace/drugdesign/virtualscreening/vina/spark
gromacs_path = /home/faccioli/Programs/gmx-5.1.1/no_mpi/bin
detect_hbonds_program = /home/faccioli/workspace/drugdesign/virtualscreening/vina/detect_hbonds/build/detect_hbonds
full_data_file_name = summary_vs.dat
number_poses_to_select_buried_area = 10
file_residue_to_select_buried_area = List_residues_for_buried_area.txt
result_file_to_select_buried_area = buried_area_selected.dat
result_file_to_select_buried_area_only_pose = buried_area_selected_only_pose.dat
result_file_to_select_normalized_buried_area_only_pose = normalized_buried_area_selected_only_pose.dat 
number_poses_to_select_hydrogen_bond = 10
file_residue_to_select_hydrogen_bond = List_residues_for_hydrogen_bond.txt
result_file_to_select_hydrogen_bond = hydrogen_bond_selected.dat
result_file_to_select_hydrogen_bond_only_pose = hydrogen_bond_selected_only_pose.dat
result_file_to_select_normalized_hydrogen_bond_only_pose = normalized_by_donors_acceptors_hydrogen_bond_selected_only_pose.dat
result_file_to_select_normalized_heavy_atom_hydrogen_bond_only_pose = normalized_by_heavy_atom_hydrogen_bond_selected_only_pose.dat
number_poses_to_select_mult_obj = 10
gromacs_path = /home/faccioli/Programs/gmx-5.1.4/no_mpi/bin/
detect_interactions_program = /home/faccioli/workspace/drugdesign/virtualscreening/vina/detect_interations/build/detect_interactions


[SPARK]
maxResultSize = 2g
<commit_msg>Fixed duplicated parameters<commit_after>[DEFAULT]
mol2_path = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/ligand/mol2/
pdbqt_ligand_path = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/ligand/pdbqt/
pdb_ligand_path = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/ligand/pdb/
pdb_path = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/receptor/
pdbqt_receptor_path = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/receptor/pdbqt/
path_save_structure = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/structures/
path_save_log = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/log
path_analysis = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/analysis
ligand_database_path_file = /home/faccioli/workspace/drugdesign/test/virtual_screening/vina/spark/ligand/Database/database.txt

[VINA]
pythonsh = /home/faccioli/Programs/MGLTools-1.5.6/bin/pythonsh
script_ligand4 = /home/faccioli/Programs/MGLTools-1.5.6/MGLToolsPckgs/AutoDockTools/Utilities24/prepare_ligand4.py
script_receptor4 = /home/faccioli/Programs/MGLTools-1.5.6/MGLToolsPckgs/AutoDockTools/Utilities24/prepare_receptor4.py
script_pdbqt_to_pdb = /home/faccioli/Programs/MGLTools-1.5.6/MGLToolsPckgs/AutoDockTools/Utilities24/pdbqt_to_pdb.py
config_file = config_complexo_dm.txt
vina_program = /home/faccioli/Programs/autodock_vina_1_1_2_linux_x86/bin/vina
exhaustiveness = 10

[ZINCDB]
path_downloaded = /disco1/zinc_db

[DRUGDESIGN]
path_spark_drugdesign = /home/faccioli/workspace/drugdesign/virtualscreening/vina/spark
gromacs_path = /home/faccioli/Programs/gmx-5.1.1/no_mpi/bin
detect_hbonds_program = /home/faccioli/workspace/drugdesign/virtualscreening/vina/detect_hbonds/build/detect_hbonds
full_data_file_name = summary_vs.dat
number_poses_to_select_buried_area = 10
file_residue_to_select_buried_area = List_residues_for_buried_area.txt
result_file_to_select_buried_area = buried_area_selected.dat
result_file_to_select_buried_area_only_pose = buried_area_selected_only_pose.dat
result_file_to_select_normalized_buried_area_only_pose = normalized_buried_area_selected_only_pose.dat 
number_poses_to_select_hydrogen_bond = 10
file_residue_to_select_hydrogen_bond = List_residues_for_hydrogen_bond.txt
result_file_to_select_hydrogen_bond = hydrogen_bond_selected.dat
result_file_to_select_hydrogen_bond_only_pose = hydrogen_bond_selected_only_pose.dat
result_file_to_select_normalized_hydrogen_bond_only_pose = normalized_by_donors_acceptors_hydrogen_bond_selected_only_pose.dat
result_file_to_select_normalized_heavy_atom_hydrogen_bond_only_pose = normalized_by_heavy_atom_hydrogen_bond_selected_only_pose.dat
number_poses_to_select_mult_obj = 10

[SPARK]
maxResultSize = 2g

{'fraction_non_alphanumeric': 0.0823771193697551, 'fraction_numerical': 0.014899811611577324, 'mean_word_length': 8.434571890145396, 'pattern_counts': {'":': 0, '<': 3, '<?xml version=': 0, '>': 3, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 2, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
{'dir': 'git-commits-cleaned', 'id': '2757202', 'n_tokens_mistral': 2372, 'n_tokens_neox': 2215, 'n_words': 152}