Hi Chris,
I think you can do it with SaveXlsxFromFrame.
http://rdkit.org/docs/source/rdkit.Chem.PandasTools.html#SaveXlsxFromFrame
rdkit.Chem.PandasTools.SaveXlsxFromFrame(*frame*, *outFile*,
*molCol='ROMol'*, *size=(300, 300)*, *formats=None*)¶
<http://rdkit.org/docs/source/rdkit.Chem.PandasTools.html#rdkit.Chem.PandasTools.SaveXlsxFromFrame>
Saves pandas DataFrame as a xlsx file with embedded images. molCol can be
either a single column label or a list of column labels. It maps numpy data
types to excel cell types: int, float -> number datetime -> datetime object
-> string (limited to 32k character - xlsx limitations)
The formats parameter can be optionally set to a dict of XlsxWriter formats
(https://xlsxwriter.readthedocs.io/format.html#format), e.g.: {
‘write_string’: {‘text_wrap’: True}
} Currently supported keys for the formats dict are: ‘write_string’,
‘write_number’, ‘write_datetime’.
Cells with compound images are a bit larger than images due to excel.
Column width weirdness explained (from xlsxwriter docs): The width
corresponds to the column width value that is specified in Excel. It is
approximately equal to the length of a string in the default font of
Calibri 11. Unfortunately, there is no way to specify “AutoFit” for a
column in the Excel file format. This feature is only available at runtime
from within Excel.
Thanks,
Taka
2024年2月22日(木) 19:19 Chris Swain via Rdkit-discuss <
rdk...@li...>:
> Hi,
>
> Is it possible to export from a Pandas data frame to Excel, inserting the
> structures as images in the excel sheet?
>
> Cheers
>
> Chris
>
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