Example #1
0
def readMultiMoleculeFile(file, makeZMatrix="true", copyConnectivity="false"):
    mfr = Utility.getDefaultImplFor(MoleculeFileReaderFactory).newInstance()    
    typ = file[file.index(".")+1:len(file)]
    rdr = mfr.getReader(typ)
    br = openFile(file, "r")

    molList = [] 
    try:
       i = 0

       while 1:
          mol = rdr.readMolecule(br)

          if mol.getNumberOfAtoms() == 0: break

          if ((mol.getTitle()==None) or (mol.getTitle()=="") \
               or (mol.getTitle()=="Untitled") \
               or (mol.getTitle().index("Molecule")==0)): 
            mol.setTitle(Utility.getFileNamesSansExtension(File(file)) + "-" + repr(i))

          molList.append(mol)
          i += 1
    except:
       print "Warning: Could not read the complete file " + file

    br.close()

    buildConnectivity(molList, makeZMatrix, copyConnectivity)

    return molList