In [2]:
celecoxib_pdb = Chem.MolFromPDBBlock("""\
HETATM18014  S1  CEL A 682      25.931 -21.467 -17.155  1.00 43.78           S  
HETATM18015  C15 CEL A 682      27.679 -21.706 -17.131  1.00 41.41           C  
HETATM18016  C14 CEL A 682      28.218 -22.829 -16.556  1.00 39.70           C  
HETATM18017  C13 CEL A 682      29.584 -22.964 -16.543  1.00 39.68           C  
HETATM18018  C12 CEL A 682      30.341 -21.967 -17.109  1.00 39.92           C  
HETATM18019  C17 CEL A 682      29.796 -20.853 -17.697  1.00 40.26           C  
HETATM18020  C16 CEL A 682      28.434 -20.714 -17.707  1.00 40.98           C  
HETATM18021  N2  CEL A 682      31.724 -22.006 -17.132  1.00 40.07           N  
HETATM18022  C3  CEL A 682      32.622 -22.574 -16.260  1.00 40.53           C  
HETATM18023  C5  CEL A 682      32.417 -23.237 -14.985  1.00 39.27           C  
HETATM18024  C10 CEL A 682      31.570 -22.735 -14.016  1.00 37.27           C  
HETATM18025  C9  CEL A 682      31.446 -23.390 -12.819  1.00 37.20           C  
HETATM18026  C8  CEL A 682      32.170 -24.541 -12.587  1.00 37.91           C  
HETATM18027  C11 CEL A 682      32.056 -25.290 -11.306  1.00 35.46           C  
HETATM18028  C7  CEL A 682      33.023 -25.030 -13.549  1.00 38.04           C  
HETATM18029  C6  CEL A 682      33.152 -24.373 -14.743  1.00 38.09           C  
HETATM18030  C2  CEL A 682      33.843 -22.337 -16.837  1.00 41.52           C  
HETATM18031  C1  CEL A 682      33.589 -21.637 -18.031  1.00 41.45           C  
HETATM18032  C4  CEL A 682      34.554 -21.135 -19.002  1.00 43.00           C  
HETATM18033  F3  CEL A 682      34.560 -21.752 -20.210  1.00 43.04           F  
HETATM18034  F2  CEL A 682      34.302 -19.828 -19.223  1.00 45.98           F  
HETATM18035  F1  CEL A 682      35.816 -21.214 -18.544  1.00 43.55           F  
HETATM18036  N1  CEL A 682      32.290 -21.424 -18.201  1.00 41.09           N  
HETATM18037  N3  CEL A 682      25.378 -22.226 -18.605  1.00 42.37           N  
HETATM18038  O2  CEL A 682      25.772 -20.039 -17.291  1.00 45.34           O  
HETATM18039  O1  CEL A 682      25.436 -22.106 -15.949  1.00 45.63           O  
""")
In [3]:
[a.SetProp("AtomLabel", a.GetPDBResidueInfo().GetName().strip())
 for a in celecoxib_pdb.GetAtoms()];
In [4]:
[a.SetDoubleProp("TemperatureFactor", a.GetPDBResidueInfo().GetTempFactor())
 for a in celecoxib_pdb.GetAtoms()];
In [5]:
Chem.CreateAtomStringPropertyList(celecoxib_pdb, "AtomLabel")
In [6]:
Chem.CreateAtomDoublePropertyList(celecoxib_pdb, "TemperatureFactor")
In [7]:
w = Chem.SDWriter(sys.stdout)
In [8]:
w.write(celecoxib_pdb)
w.close()

     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   25.9310  -21.4670  -17.1550 S   0  0  2  0  0  0  0  0  0  0  0  0
   27.6790  -21.7060  -17.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2180  -22.8290  -16.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5840  -22.9640  -16.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3410  -21.9670  -17.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7960  -20.8530  -17.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4340  -20.7140  -17.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7240  -22.0060  -17.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6220  -22.5740  -16.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4170  -23.2370  -14.9850 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.5700  -22.7350  -14.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4460  -23.3900  -12.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1700  -24.5410  -12.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0560  -25.2900  -11.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0230  -25.0300  -13.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1520  -24.3730  -14.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8430  -22.3370  -16.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5890  -21.6370  -18.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5540  -21.1350  -19.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.5600  -21.7520  -20.2100 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.3020  -19.8280  -19.2230 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.8160  -21.2140  -18.5440 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.2900  -21.4240  -18.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3780  -22.2260  -18.6050 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7720  -20.0390  -17.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4360  -22.1060  -15.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  7  2  1  0
  8  5  1  0
  9  8  1  0
 10  9  1  1
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 13  1  0
 16 10  1  0
 16 15  1  0
 17  9  1  0
 18 17  1  0
 19 18  1  0
 19 20  1  6
 21 19  1  0
 22 19  1  0
 23  8  1  0
 23 18  1  0
  1 24  1  6
 25  1  1  0
 26  1  1  0
M  END
>  <atom.prop.AtomLabel>  (1) 
S1 C15 C14 C13 C12 C17 C16 N2 C3 C5 C10 C9 C8 C11 C7 C6 C2 C1 C4 F3 F2 F1 N1 N3 O2 O1

>  <atom.dprop.TemperatureFactor>  (1) 
43.780000000000001 41.409999999999997 39.700000000000003 39.68 39.920000000000002 40.259999999999998 40.979999999999997 40.07 40.530000000000001 39.270000000000003 37.270000000000003
37.200000000000003 37.909999999999997 35.460000000000001 38.039999999999999 38.090000000000003 41.520000000000003 41.450000000000003 43 43.039999999999999 45.979999999999997
43.549999999999997 41.090000000000003 42.369999999999997 45.340000000000003 45.630000000000003

$$$$
In [ ]: