def test_all_numeric_with_no_numeric_columns(self): sio = StringIO() PandasTools.WriteSDF(self.df, sio, allNumeric=True) s = sio.getvalue() self.assertFalse(">" in s, s) self.assertNotIn("7\n\n", s) # double-check that the numeric tests don't pass by accident self.assertNotIn("8\n\n", s)
def test_all_numeric_with_no_numeric_columns(self): sio = StringIO() PandasTools.WriteSDF(self.df, sio, allNumeric=True) s = sio.getvalue() self.assertFalse(">" in s, s) self.assertNotIn("7\n\n", s) # double-check that the numeric tests don't pass by accident self.assertNotIn("8\n\n", s)
def test_specify_numeric_column(self): sio = StringIO() df = self.df df["len2"] = df["ID"].map(len) PandasTools.WriteSDF(df, sio, properties=["len2"]) s = sio.getvalue() self.assertEqual(s.count("<len2>"), 2) self.assertIn("7\n\n", s) self.assertIn("8\n\n", s)
def test_specify_numeric_column(self): sio = StringIO() df = self.df df["len2"] = df["ID"].map(len) PandasTools.WriteSDF(df, sio, properties=["len2"]) s = sio.getvalue() self.assertEqual(s.count("<len2>"), 2) self.assertIn("7\n\n", s) self.assertIn("8\n\n", s)
def test_all_numeric_with_numeric_columns(self): sio = StringIO() df = self.df df["len"] = df["ID"].map(len) PandasTools.WriteSDF(df, sio, allNumeric=True) s = sio.getvalue() self.assertEqual(s.count("<len>"), 2) self.assertIn("7\n\n", s) self.assertIn("8\n\n", s)
def test_all_numeric_with_numeric_columns(self): sio = StringIO() df = self.df df["len"] = df["ID"].map(len) PandasTools.WriteSDF(df, sio, allNumeric=True) s = sio.getvalue() self.assertEqual(s.count("<len>"), 2) self.assertIn("7\n\n", s) self.assertIn("8\n\n", s)
def _get_image(x): """displayhook function for PIL Images, rendered as PNG""" import pandas as pd sio = StringIO() x.save(sio,format='PNG') s = b64encode(sio.getvalue()) pd.set_option('display.max_columns',len(s)+1000) pd.set_option('display.max_rows',len(s)+1000) if len(s)+100 > pd.get_option("display.max_colwidth"): pd.set_option("display.max_colwidth",len(s)+1000) return s
def test2(self): fName = os.path.join(RDConfig.RDDataDir, 'NCI', 'first_200.props.sdf') suppl = Chem.SDMolSupplier(fName) io = StringIO() try: Convert(suppl, io, keyCol='AMW', stopAfter=5) except Exception: import traceback traceback.print_exc() self.fail('conversion failed') txt = io.getvalue() lines = [line for line in txt.split('\n') if line.strip() != ''] self.assertTrue(len(lines) == 6, 'bad num lines: %d' % len(lines)) line0 = lines[0].split(',') self.assertEqual(len(line0), 20) self.assertTrue(line0[0] == 'AMW') self.assertTrue(line0[1] == 'SMILES')
def test2(self): fName = os.path.join(RDConfig.RDDataDir, 'NCI', 'first_200.props.sdf') suppl = Chem.SDMolSupplier(fName) io = StringIO() try: Convert(suppl, io, keyCol='AMW', stopAfter=5) except Exception: import traceback traceback.print_exc() self.fail('conversion failed') txt = io.getvalue() lines = [line for line in txt.split('\n') if line.strip() != ''] self.assertTrue(len(lines) == 6, 'bad num lines: %d' % len(lines)) line0 = lines[0].split(',') self.assertEqual(len(line0), 20) self.assertTrue(line0[0] == 'AMW') self.assertTrue(line0[1] == 'SMILES')
def test1(self): fName = os.path.join(RDConfig.RDDataDir, 'NCI', 'first_200.props.sdf') suppl = Chem.SDMolSupplier(fName) io = StringIO() try: Convert(suppl, io) except Exception: import traceback traceback.print_exc() self.fail('conversion failed') txt = io.getvalue() lines = txt.split('\n') if not lines[-1]: del lines[-1] self.assertTrue(len(lines) == 201, 'bad num lines: %d' % len(lines)) line0 = lines[0].split(',') self.assertEqual(len(line0), 20) self.assertTrue(line0[0] == 'SMILES')
def test1(self): fName = os.path.join(RDConfig.RDDataDir, 'NCI', 'first_200.props.sdf') suppl = Chem.SDMolSupplier(fName) io = StringIO() try: Convert(suppl, io) except Exception: import traceback traceback.print_exc() self.fail('conversion failed') txt = io.getvalue() lines = txt.split('\n') if not lines[-1]: del lines[-1] self.assertTrue(len(lines) == 201, 'bad num lines: %d' % len(lines)) line0 = lines[0].split(',') self.assertEqual(len(line0), 20) self.assertTrue(line0[0] == 'SMILES')
def test2(self): import os from rdkit.six.moves import cStringIO as StringIO #@UnresolvedImport #pylint: disable=F0401 fName = os.path.join(RDConfig.RDDataDir, 'NCI', 'first_200.props.sdf') suppl = Chem.SDMolSupplier(fName) io = StringIO() try: Convert(suppl, io, keyCol='AMW', stopAfter=5) except Exception: import traceback traceback.print_exc() self.fail('conversion failed') txt = io.getvalue() lines = txt.split('\n') if not lines[-1]: del lines[-1] self.assertTrue(len(lines) == 6, 'bad num lines: %d' % len(lines)) line0 = lines[0].split(',') self.assertEqual(len(line0), 20) self.assertTrue(line0[0] == 'AMW') self.assertTrue(line0[1] == 'SMILES')
def test2(self): import os from rdkit.six.moves import cStringIO as StringIO fName = os.path.join(RDConfig.RDDataDir,'NCI','first_200.props.sdf') suppl = Chem.SDMolSupplier(fName) io = StringIO() try: Convert(suppl,io,keyCol='AMW',stopAfter=5) except: import traceback traceback.print_exc() self.fail('conversion failed') txt = io.getvalue() lines = txt.split('\n') if not lines[-1]: del lines[-1] self.assertTrue(len(lines)==6,'bad num lines: %d'%len(lines)) line0 = lines[0].split(',') self.assertEqual(len(line0),20) self.assertTrue(line0[0]=='AMW') self.assertTrue(line0[1]=='SMILES')
def test1(self): import os from rdkit.six.moves import cStringIO as StringIO # @UnresolvedImport #pylint: disable=F0401 fName = os.path.join(RDConfig.RDDataDir, "NCI", "first_200.props.sdf") suppl = Chem.SDMolSupplier(fName) io = StringIO() try: Convert(suppl, io) except Exception: import traceback traceback.print_exc() self.fail("conversion failed") txt = io.getvalue() lines = txt.split("\n") if not lines[-1]: del lines[-1] self.assertTrue(len(lines) == 201, "bad num lines: %d" % len(lines)) line0 = lines[0].split(",") self.assertEqual(len(line0), 20) self.assertTrue(line0[0] == "SMILES")
def test_identifier_from_a_column(self): sio = StringIO() PandasTools.WriteSDF(self.df, sio, idName="prop2") s = sio.getvalue() first_line = s.split("\n", 1)[0] self.assertEqual(first_line, "qwe")
def test_default_write_does_not_include_tags(self): sio = StringIO() PandasTools.WriteSDF(self.df, sio) s = sio.getvalue() self.assertNotIn(s, "prop2")
def test_identifier_from_a_column(self): sio = StringIO() PandasTools.WriteSDF(self.df, sio, idName="prop2") s = sio.getvalue() first_line = s.split("\n", 1)[0] self.assertEqual(first_line, "qwe")
def test_default_write_does_not_include_tags(self): sio = StringIO() PandasTools.WriteSDF(self.df, sio) s = sio.getvalue() self.assertNotIn(s, "prop2")