[Open Babel] RE: OpenBabel-discuss digest, Vol 1 #594 - 2 msgs

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[Open Babel] RE: OpenBabel-discuss digest, Vol 1 #594 - 2 msgs

drc-2
Hi,

I just tried the -f and -l flags to pull specific molecules out of a file and run into a similar issue

Chris

> Message: 1
> To: [hidden email]
> From: "SourceForge.net" <[hidden email]>
> Date: Tue, 04 Oct 2005 12:25:02 -0700
> Subject: [Open Babel] [ openbabel-Bugs-1313201 ] -m flag to split only produces two files
>
> Bugs item #1313201, was opened at 2005-10-04 14:25
> Message generated for change (Tracker Item Submitted) made by Item Submitter
> You can respond by visiting:
> https://sourceforge.net/tracker/?func=detail&atid=428740&aid=1313201&group_id=40728
>
> Please note that this message will contain a full copy of the comment thread,
> including the initial issue submission, for this request,
> not just the latest update.
> Category: None
> Group: None
> Status: Open
> Resolution: None
> Priority: 5
> Submitted By: Geoff Hutchison (ghutchis)
> Assigned to: Nobody/Anonymous (nobody)
> Summary: -m flag to split only produces two files
>
> Initial Comment:
> In the current CVS version (2.0.0b5 2005-10-01) the -m flag to babel
> does not work as documented.
>
> Unless I misunderstand, the "split" feature should take a multi-
> molecule file and produce a pile of single-molecule files:
>
> babel test/RadIn1.smi Rad.xyz -m
>
> There are 9 molecules in RadIn1.smi, so there should be Rad1.xyz
> through Rad9.xyz.
>
> Instead:
> babel test/RadIn1.smi Rad.xyz -m
> 9 molecules converted
> 2 files output. The first is RadIn1.xyz
>
> RadIn1.xyz contains the first molecule. (Good.)
> RadIn2.xyz contains all of the remaining molecules (Bad.)
>
>



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Re: [Open Babel] RE: OpenBabel-discuss digest, Vol 1 #594 - 2 msgs

Chris Morley-3
[hidden email] wrote:
 > I just tried the -f and -l flags to pull specific
molecules out of a file and run into a similar issue

In spite of what I might have implied elsewhere, I have
found a bug specific to mol and sdf files which would have
this effect. Now corrected in cvs.

Chris


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