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  • pdbepdbe
  • ccdutilsccdutils
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  • #43
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Issue created Apr 18, 2018 by Lukas Pravda@lpravdaMaintainer

Present sanitization process 'overengineers' certain compounds

The present sanitisation process works reasonably good for the most of the structures, however, in certain cases such as KEG the sanitised structure is wrong. Note the OH3+ atoms. The depiction can't be made any better anyway, since the structures contain 3D rings. Is it worth doing something in this?

Screen_Shot_2018-04-18_at_10.05.38Screen_Shot_2018-04-18_at_10.09.26

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