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Bug fix

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This commit is contained in:
Jérôme Tubiana
2021-11-14 10:15:06 +02:00
parent 2fc241af6d
commit 2e5e8d0695
3 changed files with 3 additions and 2 deletions
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1
predict_features.py
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@@ -7,6 +7,7 @@ from utilities.paths import model_folder,structures_folder,MSA_folder
def predict_features(list_queries,layer='SCAN_filter_activity_aa',
model='ScanNet_PPI_noMSA',
output_format='dictionary',
model_folder=model_folder,
biounit=False,
permissive=False):
'''

4
utilities/chimera.py
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@@ -83,13 +83,13 @@ def show_binding_sites(
def annotate_pdb_file(pdb_file,csv_file,output_file,output_script=True,mini=0.0,maxi=0.8,version='default'):
def annotate_pdb_file(pdb_file,csv_file,output_file,output_script=True,mini=0.0,maxi=0.8,version='default', field = 'Binding site probability'):
'''
rangecolor bfactor key 0.0 blue 0.2 yellow 0.4 red
'''
interface_predictions = pd.read_csv(csv_file, sep=',')
resids = ['%s_%s_%s'%(x,y,z) for x,y,z in np.array(interface_predictions[['Model','Chain','Residue Index']]) ]
probas = np.array(interface_predictions['Binding site probability'])
probas = np.array(interface_predictions[field])
model = -1
multimodel = False
is_cif = pdb_file[-4:] == '.cif'