Open Babel / Feature Requests / #169 SVG output with (invariable, non-numeric) atom labels

#169 SVG output with (invariable, non-numeric) atom labels

Milestone: 2.3

Status: open

Owner: nobody

Labels: SVG (1)

Priority: 1

Updated: 2013-12-27

Created: 2013-12-27

Creator: Stefan Habermehl

Private: No

SVG output with atom labelling (option "i") currently only supports numeric atom indices. These indices change, when explicit hydrogens are excluded (a typical use case when dealing with organic molecules). I have input from CML or CIF files and want to use atom labelling in SVG output for identification of torsions, rings, etc. detected by OB. Desired output will print (non-numeric) atom labels given in input (generic data "label" or "_atom_site_label").

Any chance to get that functionality? A simple alternative/workaround without changing the library would be a XSLT style sheet generating the desired output from SVG with embedded CML (option "e").

Discussion

Chris Morley - 2013-12-27

Maybe the --highlight option would do some of what you want by coloring atoms and bonds specified by SMARTS patterns. The color is also appears in in CML output.

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SVG output with (invariable, non-numeric) atom labels

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#169 SVG output with (invariable, non-numeric) atom labels

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