fatmacankara commited on
Commit
f5285f2
·
1 Parent(s): aed628b

Update code/add_3Dalignment.py

Browse files
Files changed (1) hide show
  1. code/add_3Dalignment.py +7 -14
code/add_3Dalignment.py CHANGED
@@ -228,23 +228,13 @@ def get_alignments_3D(identifier, model_num, pdb_path, pdbSequence, source, chai
228
  response.raise_for_status() # Check for a successful response
229
  # Step 2: Parse the PDB file from memory
230
  atoms = [i for i in response.text.split('\n') if i.startswith('ATOM')]
231
- print('ATOMS')
232
- print(atoms)
233
- atoms = [i.split() for i in atoms]
234
- atoms = [i for i in atoms if (i[2] == 'CA' and i[4] == chain)]
235
- print('ATOMS 2')
236
- print(atoms)
237
 
238
-
 
239
  atomSequence = ''.join([threeToOne(i[3]) for i in atoms])
240
- print('atomSequence')
241
- print(atomSequence)
242
  coords = [[i[6] ,i[7] ,i[8]] for i in atoms]
243
- print('coords')
244
- print(coords)
245
  resnums_for_sasa = [i[5] for i in atoms]
246
- print('resnums_for_sasa')
247
- print(resnums_for_sasa)
248
  elif source == 'SWISSMODEL':
249
  atomSequence = ''
250
  coords = []
@@ -278,7 +268,10 @@ def get_alignments_3D(identifier, model_num, pdb_path, pdbSequence, source, chai
278
  aligner.extend_gap_score = -1
279
  alignments = aligner.align(pdbSequence, atomSequence)
280
  alignments = (list(alignments))
281
-
 
 
 
282
  return alignments, coords, resnums_for_sasa
283
  elif mode==2:
284
  atomSequence = ''
 
228
  response.raise_for_status() # Check for a successful response
229
  # Step 2: Parse the PDB file from memory
230
  atoms = [i for i in response.text.split('\n') if i.startswith('ATOM')]
 
 
 
 
 
 
231
 
232
+ atoms = [i.split() for i in atoms]
233
+ atoms = [i for i in atoms if (i[2] == 'CA' and i[4] == chain)]
234
  atomSequence = ''.join([threeToOne(i[3]) for i in atoms])
 
 
235
  coords = [[i[6] ,i[7] ,i[8]] for i in atoms]
 
 
236
  resnums_for_sasa = [i[5] for i in atoms]
237
+
 
238
  elif source == 'SWISSMODEL':
239
  atomSequence = ''
240
  coords = []
 
268
  aligner.extend_gap_score = -1
269
  alignments = aligner.align(pdbSequence, atomSequence)
270
  alignments = (list(alignments))
271
+ print('IN FUNC')
272
+ print(alignments)
273
+ print(coords)
274
+ print(resnums_for_sasa)
275
  return alignments, coords, resnums_for_sasa
276
  elif mode==2:
277
  atomSequence = ''