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From: Jochen J. <joc...@fi...> - 2025-05-30 13:02:21
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Hi! I am using JSMol 14.02 and I am seeing unexpected behavior with the compare command. Attached are two scripts, bug.txt demonstrates the problem and works.txt shows a situation where everything works fine. The smarts are generated by RDKit, and I have verified them to be correct via https://smarts.plus<https://smarts.plus/>, also RDKit uses them just fine. I get the error message: script ERROR: invalid argument ---- compare { 2.1 } { 1.1 } search " [#6]-[#8]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#7](-[#6]1-[#6]-23-[#6]-[#6]-[#7]2-[#6]-3-[#6]-[#6](-[#6]-1)-[#6](-[#6]-2)=[#6]-[#6]-[#8]-[#6])-[#6]-[#6] " rotate >> translate << This looks like a bug in the handling of SMARTS by compare in JSMol. The error can be reproduced by pasting the attached scripts into the JSMol console. I appreciate any help with this. Best Regards, Jochen |