splitting files

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splitting files

Henna Härkönen
Hi all,

How can I split a file (.sdf), which contains several tautomers from one molecule in the same molecule area?

E.g. if I have a file mol_X.sdf, which contains 5 tautomers for that particular molecule and I want to split them into files mol_X_1.sdf, mol_X_2.sdf, .., mol_X_5.sdf which each contain only one of those tautomers. How can I make it happen?


*******************************************************
Best regard,
Henna


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Re: splitting files

Noel O'Boyle
Administrator
Hello Henna,

Have you tried the -m option? See http://openbabel.org/wiki/Babel for details.

- Noel

2010/2/26 Henna Härkönen <[hidden email]>:

> Hi all,
>
> How can I split a file (.sdf), which contains several tautomers from one molecule in the same molecule area?
>
> E.g. if I have a file mol_X.sdf, which contains 5 tautomers for that particular molecule and I want to split them into files mol_X_1.sdf, mol_X_2.sdf, .., mol_X_5.sdf which each contain only one of those tautomers. How can I make it happen?
>
>
> *******************************************************
> Best regard,
> Henna
>
>
> ------------------------------------------------------------------------------
> Download Intel&#174; Parallel Studio Eval
> Try the new software tools for yourself. Speed compiling, find bugs
> proactively, and fine-tune applications for parallel performance.
> See why Intel Parallel Studio got high marks during beta.
> http://p.sf.net/sfu/intel-sw-dev
> _______________________________________________
> OpenBabel-discuss mailing list
> [hidden email]
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
>

------------------------------------------------------------------------------
Download Intel&#174; Parallel Studio Eval
Try the new software tools for yourself. Speed compiling, find bugs
proactively, and fine-tune applications for parallel performance.
See why Intel Parallel Studio got high marks during beta.
http://p.sf.net/sfu/intel-sw-dev
_______________________________________________
OpenBabel-discuss mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss