Hi, I'm new to working with molecular formats and am working to automate the conversion of many cdx files to rxn files right now. Planning on using python in the future, but right now I'm just experimenting using the command line. The cdx files include reaction schemes. However, when I attempt to do this using,
obabel -icdx 'Example.cdx' -O 'Example.rxn' for example, the reaction scheme gets messed up - reagents over the reaction arrow are lost, and some reactants become completely altered. Note that when I try to convert from cdx into an sdf file, I have not problem capturing all molecules correctly. Though I believe that reaction information is lost. Regards, Eric Murphy, PhD Multiphase Flow Scientist Mechanical Engineer murphyericja...@gmail.com | 563-449-6661 LinkedIn <https://www.linkedin.com/in/eric-james-murphy/> | ResearchGate <https://www.researchgate.net/profile/Eric_Murphy5> | Google Scholar <https://scholar.google.com/citations?user=3Mu7770AAAAJ&hl=en>
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