Dear RDKitters,
on my new Windows laptop, I tried one of the PandasTools examples, which
should give this output:
"
>>> sdfFile = os.path.join(RDConfig.RDDataDir,'NCI/first_200.props.sdf')
>>> frame =
PandasTools.LoadSDF(sdfFile,smilesName='SMILES',molColName='Molecule',includeFingerprints=True)
>>> frame.info # doctest: +SKIP
<bound method DataFrame.info of <class 'pandas.core.frame.DataFrame'>
Int64Index: 200 entries, 0 to 199
Data columns:
AMW 200 non-null values
CLOGP 200 non-null values
CP 200 non-null values
CR 200 non-null values
DAYLIGHT.FPG 200 non-null values
DAYLIGHT_CLOGP 200 non-null values
FP 200 non-null values
ID 200 non-null values
ISM 200 non-null values
LIPINSKI_VIOLATIONS 200 non-null values
NUM_HACCEPTORS 200 non-null values
NUM_HDONORS 200 non-null values
NUM_HETEROATOMS 200 non-null values
NUM_LIPINSKIHACCEPTORS 200 non-null values
NUM_LIPINSKIHDONORS 200 non-null values
NUM_RINGS 200 non-null values
NUM_ROTATABLEBONDS 200 non-null values
P1 30 non-null values
SMILES 200 non-null values
Molecule 200 non-null values
dtypes: object(20)>
"
However, in my case, I end up in such an output (mostly truncated):
"
>>> frame =
PandasTools.LoadSDF(sdfFile,smilesName='SMILES',molColName='Molecule',includeFingerprints=True)
Patching pandas
>>> frame.info
<bound method DataFrame.info of AMW CLOGP CP
CR DAYLIGHT.FPG DAYLIGHT_CLOGP
FP ID ISM
LIPINSKI_VIOLATIONS NUM_HACCEPTORS NUM_HDONORS NUM_HETEROATOMS
NUM_LIPINSKIHACCEPTORS NUM_LIPINSKIHDONORS NUM_RINGS NUM_ROTATABLEBONDS
P1
[...]
"
Interestingly, on my Linux PC, the output for frame.info looks as
expected.
The only difference between the two PandasTools installations:
"
try:
import pandas as pd
if 'display.width' in pd.core.config._registered_options:
pd.set_option('display.width',2000000000)
if 'display.height' in pd.core.config._registered_options:
pd.set_option('display.height',2000000000)
if 'display.max_colwidth' in pd.core.config._registered_options:
pd.set_option('display.max_colwidth',2000000000)
#saves the default pandas rendering to allow restauration
defPandasRendering = pd.core.frame.DataFrame.to_html
except ImportError:
pd = None
"
=> I changed this on my Windows laptop according to one hint from Paul
Emsley.
Cheers & Thanks,
Paul
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