Re: Ligand Information losing during splitting of large dataset

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Re: Ligand Information losing during splitting of large dataset

Geoff Hutchison
First off, I *highly* recommend e-mailing the list (or using the forum post feature) since there are many people who can answer your question.

I’m not entirely sure what you’re trying to do. You have one giant SD file, and you want a bunch of MOL2 files. OK, but how is the “ligand ID” present in the SD file? As a property tag? As the title? How do you want this retained in the MOL2 file?

Consider that while SD files support arbitrary key/value properties, MOL2 format doesn’t.

Best regards,
-Geoff


> On Jul 23, 2016, at 2:41 AM, [hidden email] wrote:
>
> Dear sir
>
> When I was trying to convert single sdf file containing millions of molecule into split of single file each of mol2 file using babel. The file format is converting successfully. But the ligand ID information which is present inside the large dataset is not retained during conversion into small files. Is there any options or changes needed to be done to retain the ID and other information regarding ligand which present in the large database file to the small splitted and converted file.
>
> Regards
>
> _____________________________________
> Sent from http://forums.openbabel.org
>


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