In theory could work for any file format that had “tagged” information, XML, JSON etc.
Cheers Chris > On 27 Mar 2020, at 13:22, Rudy Richardson <rjr...@umich.edu> wrote: > > Interesting idea, Chris. Perhaps the same thing could be done for Mol2 files. > > > > On Fri, Mar 27, 2020 at 9:14 AM Chris Swain via OpenBabel-discuss > <openbabel-discuss@lists.sourceforge.net > <mailto:openbabel-discuss@lists.sourceforge.net>> wrote: > Great idea Geoff, > > One thing that would be useful is better handling of fields within sdf files, > I’d like to be able to convert an sdf to a tab delimited text file with the > fields within the sdf as column headers, with the SMILES string as the first > column. > > Cheers > > Chris > > > On 27 Mar 2020, at 12:41, openbabel-discuss-requ...@lists.sourceforge.net > > <mailto:openbabel-discuss-requ...@lists.sourceforge.net> wrote: > > > > Send OpenBabel-discuss mailing list submissions to > > openbabel-discuss@lists.sourceforge.net > > <mailto:openbabel-discuss@lists.sourceforge.net> > > > > To subscribe or unsubscribe via the World Wide Web, visit > > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > > <https://lists.sourceforge.net/lists/listinfo/openbabel-discuss> > > or, via email, send a message with subject or body 'help' to > > openbabel-discuss-requ...@lists.sourceforge.net > > <mailto:openbabel-discuss-requ...@lists.sourceforge.net> > > > > You can reach the person managing the list at > > openbabel-discuss-ow...@lists.sourceforge.net > > <mailto:openbabel-discuss-ow...@lists.sourceforge.net> > > > > When replying, please edit your Subject line so it is more specific > > than "Re: Contents of OpenBabel-discuss digest..." > > > > > > Today's Topics: > > > > 1. If someone had time on their hands (now) ? (Geoffrey Hutchison) > > 2. Re: [OpenBabel-Devel] If someone had time on their hands > > (now) ? (Stefano Forli) > > > > > > ---------------------------------------------------------------------- > > > > Message: 1 > > Date: Thu, 26 Mar 2020 14:16:56 -0400 > > From: Geoffrey Hutchison <geoff.hutchi...@gmail.com > > <mailto:geoff.hutchi...@gmail.com>> > > To: Openbabel-DEV <openbabel-de...@lists.sourceforge.net > > <mailto:openbabel-de...@lists.sourceforge.net>>, babel > > <openbabel-discuss@lists.sourceforge.net > > <mailto:openbabel-discuss@lists.sourceforge.net>> > > Subject: [Open Babel] If someone had time on their hands (now) ? > > Message-ID: <cf968df9-a241-4869-bd58-908b71628...@gmail.com > > <mailto:cf968df9-a241-4869-bd58-908b71628...@gmail.com>> > > Content-Type: text/plain; charset=us-ascii > > > > As many of you may know, Open Babel is participating in Google Summer of > > Code 2020. The last two years, we've been lucky to have Naruki working on > > the fragment-based builder in 3.0 as well as improvements in the > > not-quite-finished distance geometry builder. > > > > If you know of students who might be interested in participating in GSoC > > 2020, it's not too late to apply. The deadline is March 31st and more > > details are here: > > https://wiki.openchemistry.org/Applying_to_GSoC > > <https://wiki.openchemistry.org/Applying_to_GSoC> > > https://wiki.openchemistry.org/GSoC_Ideas_2020 > > <https://wiki.openchemistry.org/GSoC_Ideas_2020> > > > > Beyond that, it's probably a good time to ask for ideas, suggestions, pain > > points, etc. Let's say there are developers with time on their hands during > > this global pause.. What would you like to see added or changed with Open > > Babel? > > > > I'd like to open the discussion, but also point people to the issue tracker > > on GitHub; https://github.com/openbabel/openbabel/issues > > <https://github.com/openbabel/openbabel/issues> > > > > I have a few ideas: > > - Improved bond order perception - we're finishing up something for this in > > my group > > - A bullet-proof 3D coordinate generator > > - Improved 2D depiction using the CoordGen library contributed to RDKit > > last year by Schrodinger > > > > Thanks, > > -Geoff > > > > > > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > <mailto:OpenBabel-discuss@lists.sourceforge.net> > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > <https://lists.sourceforge.net/lists/listinfo/openbabel-discuss>
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