Python Randomize.CheckCanonicalization Examples

Example #1

def TestMolecule(mol):
    try:
        Chem.SanitizeMol(mol)
        mol = Chem.RemoveHs(mol)
    except ValueError as msg:
        return -1
    except Exception:
        import traceback
        traceback.print_exc()
        return -2
    if mol.GetNumAtoms():
        try:
            Randomize.CheckCanonicalization(mol, 10)
        except Exception:
            import traceback
            traceback.print_exc()
            return -3
    return 0

Example #2

File: BulkTester.py Project: dahuilangda/rdkit

import sys
from rdkit.Chem import Randomize

def TestMolecule(mol):
  try:
    Chem.SanitizeMol(mol)
    mol = Chem.RemoveHs(mol)
  except ValueError,msg:
    return -1
  except:
    import traceback
    traceback.print_exc()
    return -2
  if mol.GetNumAtoms():
    try:
      Randomize.CheckCanonicalization(mol,10)
    except:
      import traceback
      traceback.print_exc()
      return -3
  return 0
    
    
def TestSupplier(suppl,stopAfter=-1,reportInterval=100,reportTo=sys.stderr,
                 nameProp='_Name'):
  nDone = 0
  nFailed = 0
  while 1:
    try:
      mol = suppl.next()
    except StopIteration: