Пример #1
0
 def __init__(self, smartspattern):
     """Initialise with a SMARTS pattern."""
     self.search = chemaxon.sss.search.MolSearch()
     smarts = MolHandler(smartspattern)
     smarts.setQueryMode(True)
     smarts.aromatize()
     self.search.setQuery(smarts.molecule)
Пример #2
0
def desalt(mol):
  parmol = mol
  smi = mol.toFormat("smiles")
  parcount = 0
  msmi = smi.split('.')
  for smi in msmi:
    mol = MolHandler(smi).getMolecule()
    count = mol.getAtomCount()
    if count > parcount:
      parcount = count
      parmol = mol
  return parmol
Пример #3
0
def desalt(mol):
    parmol = mol
    smi = mol.toFormat("smiles")
    parcount = 0
    msmi = smi.split('.')
    for smi in msmi:
        mol = MolHandler(smi).getMolecule()
        count = mol.getAtomCount()
        if count > parcount:
            parcount = count
            parmol = mol
    return parmol
Пример #4
0
def readstring(format, string):
    """Read in a molecule from a string.

    Required parameters:
       format - Ignored, but needed for compatibility with other cinfony
                modules and also good for readability
       string

    Example:
    >>> input = "C1=CC=CS1"
    >>> mymol = readstring("smi", input)
    >>> len(mymol.atoms)
    5
    """
    format = format.lower()
    if format not in informats:
        raise ValueError("%s is not a recognised JChem format" % format)
    try:
        mh = MolHandler(string)
        return Molecule(mh.molecule)
    except MolFormatException as ex:
        if sys.platform[:4] != "java":
            #Jpype exception
            ex = ex.message()
            raise IOError(ex)
        else:
            raise IOError("Problem reading the supplied string")
Пример #5
0
 def __init__(self, smartspattern):
     """Initialise with a SMARTS pattern."""
     self.search = chemaxon.sss.search.MolSearch()
     smarts = MolHandler(smartspattern)
     smarts.setQueryMode(True)
     smarts.aromatize()
     self.search.setQuery(smarts.molecule)
Пример #6
0
    MolFormatException = chemaxon.formats.MolFormatException
else:
    from jpype import *

    if not isJVMStarted():
        _jvm = os.environ['JPYPE_JVM']
        if _jvm[0] == '"':  # Remove trailing quotes
            _jvm = _jvm[1:-1]
        _cp = os.pathsep.join(
            os.environ.get('CLASSPATH', '').split(os.pathsep))
        startJVM(_jvm, "-Djava.class.path=" + _cp)

    chemaxon = JPackage("chemaxon")
    MolHandler = chemaxon.util.MolHandler
    try:
        _testmol = MolHandler()
    except TypeError:
        raise ImportError("jchem.jar file cannot be found.")

    # Exception wrappers for JPype
    MolExportException = JavaException
    MolFormatException = JavaException

_descset = set(['HAcc', 'HDon', 'Heavy', 'LogD', 'LogP', 'Mass', 'TPSA'])
_descset.update(dir(chemaxon.descriptors.scalars))
descs = [
    cls
    for cls in _descset if hasattr(getattr(chemaxon.descriptors.scalars, cls),
                                   'generate') and cls != 'LogD'
] + ['RotatableBondsCount']
"""A list of supported descriptors"""
Пример #7
0
cfp.setBitCount(4)

#output needs to look like this:
#qSubs,qSmi,qID,inSmi,id,tversky

#first read in queries
q_split_input = open("frag_q_split_out", 'r')

queries = []
for line in q_split_input:
  info = line.rstrip().split(",")
  #print info

  #generate fp for query
  #print info[2]
  mol = MolHandler(info[2]).getMolecule()
  mol.aromatize(Molecule.AROM_GENERAL)

  qfp = ChemicalFingerprint(cfp)
  qfp.generate(mol)
  qintfp = array.array('i', list(map(int, qfp.toFloatArray())))

  queries.append((qintfp, info[0], info[1], info[2]))

#print queries

for line in sys.stdin:

  line_fields = re.split('\s|,', line)
  dbsmi = line_fields[0]
  dbid = line_fields[1]
Пример #8
0
cfp.setBitCount(4)

#output needs to look like this:
#qSubs,qSmi,qID,inSmi,id,tversky

#first read in queries
q_split_input = open("frag_q_split_out", 'r')

queries = []
for line in q_split_input:
    info = line.rstrip().split(",")
    #print info

    #generate fp for query
    #print info[2]
    mol = MolHandler(info[2]).getMolecule()
    mol.aromatize(Molecule.AROM_GENERAL)

    qfp = ChemicalFingerprint(cfp)
    qfp.generate(mol)
    qintfp = array.array('i', list(map(int, qfp.toFloatArray())))

    queries.append((qintfp, info[0], info[1], info[2]))

#print queries

for line in sys.stdin:

    line_fields = re.split('\s|,', line)
    dbsmi = line_fields[0]
    dbid = line_fields[1]