

import re
splitExpr = re.compile('[\t\ ]')

from Chem import rdmol


def runit(fName):
  inLines = open(fName, 'r').readlines()
  nFailed = 0
  nPassed = 0
  nTried = 0
  for line in inLines:
    if len(line):
      smi = splitExpr.split(line)[1]
      if smi[-1] == '\n':
        smi = smi[:-1]
      if smi[-1] == '\r':
        smi = smi[:-1]
      nTried += 1
      print('trying: "%s"' % smi)
      m = rdmol.MolFromSmiles(smi)
      nPassed += 1

      print('frags')
      nFrags = max(rdmol.FindMolFrags(m)) + 1
      print('sssr')
      rings = rdmol.FindSSSR(m)
      cyclomat = m.getNumBonds() - m.getNumAtoms() + nFrags
      assert cyclomat == len(rings), 'bad num rings for %s\n\t%s!=%s' % (smi, cyclomat, len(rings))
      print('span')
      nChords = m.getNumBonds() - len(rdmol.FindSpanningTree(m))
      assert len(rings) == nChords, 'bad num chords for %s\n\t%s!=%s' % (smi, nChords, len(rings))
      m = None

  print('%d of %d passed' % (nPassed, nTried))


if __name__ == '__main__':
  import sys
  fName = 'ntp_smiles.txt'
  if len(sys.argv) > 1:
    fName = sys.argv[1]

  runit(fName)
