Hi,
Sure! This is as easy as digit:
obabel -ipdb input.pdb -ocan -m -O output.smi
Where for each molecule contained in input.pdb it will output a file called
output[serial_number].smi being the first output1.smi
This can be obtained for different input and output formats.
Cheers,
green69
2012/1/2 Cyberbroker1 <rene.buett...@rwth-aachen.de>
> Hey guys.
>
>
> I have an issue i can't figure out yet. So heres my problem:
>
> I get one big file with multiple Molecules within. The file will look
> something like this:
>
> <File>
>
> Heptane
> xxxxxxxxxxxxxxxx
> xxxxxxxxxxxxxxxx
> xxxxxxxxxxxxxxxx
>
> Heptanol
> xxxxxxxxxxxxxxxx
> xxxxxxxxxxxxxxxx
> xxxxxxxxxxxxxxxx
>
> ........
>
> and so on
> </File>
>
> I will need to load this file and have to get 3 single Ouputfiles called:
> Heptane.SMI (or any other output format)
> Heptanol.SMI (or any other output format)
> and so on.SMI.......
>
> Is this possible? How?
>
> Best,
>
> Cyberbroker
>
> --
> View this message in context:
> http://forums.openbabel.org/one-input-file-multiple-output-files-tp4254723p4254723.html
> Sent from the General discussion mailing list archive at Nabble.com.
>
>
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