Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

#3459 - All atom attributes should be displayed as SMARTS if at least one purely SMARTS attribute exists #3465

Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
122 changes: 61 additions & 61 deletions ketcher-autotests/tests/test-data/cml-1948-r-group-expected.cml
Original file line number Diff line number Diff line change
Expand Up @@ -2,75 +2,75 @@
<cml>
<molecule>
<atomArray>
<atom id="a0" elementType="S" x2="1.8684" y2="-10.3002"/>
<atom id="a1" elementType="C" x2="2.7345" y2="-10.8001"/>
<atom id="a2" elementType="C" x2="3.60051" y2="-10.3002"/>
<atom id="a3" elementType="C" mrvQueryProps="u1;" x2="4.46651" y2="-10.8001"/>
<atom id="a4" elementType="C" x2="5.33261" y2="-10.3002" exactChange="1"/>
<atom id="a5" elementType="C" x2="6.19862" y2="-10.8001"/>
<atom id="a6" elementType="C" x2="7.06462" y2="-10.3002"/>
<atom id="a7" elementType="C" x2="7.93072" y2="-10.8001"/>
<atom id="a8" elementType="C" x2="8.79673" y2="-10.3002">
<atom id="a0" elementType="S" x2="1.6434" y2="-10.3002"/>
<atom id="a1" elementType="C" x2="2.5095" y2="-10.8001"/>
<atom id="a2" elementType="C" x2="3.37551" y2="-10.3002"/>
<atom id="a3" elementType="C" mrvQueryProps="u1;" x2="4.24151" y2="-10.8001"/>
<atom id="a4" elementType="C" x2="5.10761" y2="-10.3002" exactChange="1"/>
<atom id="a5" elementType="C" x2="5.97362" y2="-10.8001"/>
<atom id="a6" elementType="C" x2="6.83962" y2="-10.3002"/>
<atom id="a7" elementType="C" x2="7.70572" y2="-10.8001"/>
<atom id="a8" elementType="C" x2="8.57173" y2="-10.3002">
<atomParity atomRefs4="a7 a38 a9 a8">1</atomParity>
</atom>
<atom id="a9" elementType="C" x2="9.66283" y2="-10.8001"/>
<atom id="a10" elementType="C" x2="10.5289" y2="-10.3002"/>
<atom id="a11" elementType="C" x2="11.3949" y2="-10.8001">
<atom id="a9" elementType="C" x2="9.43783" y2="-10.8001"/>
<atom id="a10" elementType="C" x2="10.3039" y2="-10.3002"/>
<atom id="a11" elementType="C" x2="11.1699" y2="-10.8001">
<atomParity atomRefs4="a10 a41 a12 a11">1</atomParity>
</atom>
<atom id="a12" elementType="C" x2="12.261" y2="-10.3002"/>
<atom id="a13" elementType="C" x2="13.127" y2="-10.8001"/>
<atom id="a14" elementType="C" x2="13.9931" y2="-10.3002"/>
<atom id="a15" elementType="C" mrvQueryProps="H0" x2="14.8591" y2="-10.8001"/>
<atom id="a16" elementType="C" x2="15.7252" y2="-10.3002"/>
<atom id="a17" elementType="C" mrvQueryProps="s*;" x2="16.5913" y2="-10.8001"/>
<atom id="a18" elementType="C" x2="17.4573" y2="-10.3002"/>
<atom id="a19" elementType="R" rgroupRef="2" x2="18.3233" y2="-10.8001"/>
<atom id="a20" elementType="C" isotope="13" isotopeNumber="13" x2="15.7252" y2="-9.30005"/>
<atom id="a21" elementType="C" x2="16.5913" y2="-8.80005"/>
<atom id="a22" elementType="C" x2="16.5913" y2="-7.79995"/>
<atom id="a23" elementType="C" spinMultiplicity="1" radical="divalent1" x2="17.4573" y2="-7.29995"/>
<atom id="a24" elementType="C" x2="17.4573" y2="-6.30004"/>
<atom id="a25" elementType="C" x2="18.3233" y2="-5.80004"/>
<atom id="a26" elementType="C" formalCharge="2" x2="15.7252" y2="-7.29995"/>
<atom id="a27" elementType="C" x2="14.8591" y2="-7.79995"/>
<atom id="a28" elementType="C" x2="13.9931" y2="-7.29995" reactionStereo="Inv">
<atom id="a12" elementType="C" x2="12.036" y2="-10.3002"/>
<atom id="a13" elementType="C" x2="12.902" y2="-10.8001"/>
<atom id="a14" elementType="C" x2="13.7681" y2="-10.3002"/>
<atom id="a15" elementType="C" mrvQueryProps="H0" x2="14.6341" y2="-10.8001"/>
<atom id="a16" elementType="C" x2="15.5001" y2="-10.3002"/>
<atom id="a17" elementType="C" mrvQueryProps="s*;" x2="16.3663" y2="-10.8001"/>
<atom id="a18" elementType="C" x2="17.2323" y2="-10.3002"/>
<atom id="a19" elementType="R" rgroupRef="2" x2="18.0983" y2="-10.8001"/>
<atom id="a20" elementType="C" isotope="13" isotopeNumber="13" x2="15.5001" y2="-9.30005"/>
<atom id="a21" elementType="C" x2="16.3663" y2="-8.80005"/>
<atom id="a22" elementType="C" x2="16.3663" y2="-7.79995"/>
<atom id="a23" elementType="C" spinMultiplicity="1" radical="divalent1" x2="17.2323" y2="-7.29995"/>
<atom id="a24" elementType="C" x2="17.2323" y2="-6.30004"/>
<atom id="a25" elementType="C" x2="18.0983" y2="-5.80004"/>
<atom id="a26" elementType="C" formalCharge="2" x2="15.5001" y2="-7.29995"/>
<atom id="a27" elementType="C" x2="14.6341" y2="-7.79995"/>
<atom id="a28" elementType="C" x2="13.7681" y2="-7.29995" reactionStereo="Inv">
<atomParity atomRefs4="a27 a34 a29 a28">1</atomParity>
</atom>
<atom id="a29" elementType="C" x2="13.127" y2="-7.79995"/>
<atom id="a30" elementType="C" x2="12.261" y2="-7.29995"/>
<atom id="a31" elementType="C" x2="11.3949" y2="-7.79995"/>
<atom id="a32" elementType="C" mrvQueryProps="rb*;" x2="10.5289" y2="-7.29995"/>
<atom id="a33" elementType="C" x2="9.66283" y2="-7.79995"/>
<atom id="a34" elementType="C" x2="13.9931" y2="-6.30004"/>
<atom id="a35" elementType="C" x2="13.127" y2="-5.80004"/>
<atom id="a36" elementType="R" rgroupRef="1" x2="13.127" y2="-4.79994"/>
<atom id="a37" elementType="C" x2="12.261" y2="-6.30004"/>
<atom id="a38" elementType="C" x2="8.79673" y2="-9.30005"/>
<atom id="a39" elementType="C" x2="7.93072" y2="-8.80005"/>
<atom id="a40" elementType="O" x2="7.93072" y2="-7.79995"/>
<atom id="a41" elementType="N" x2="11.3949" y2="-11.8001"/>
<atom id="a42" elementType="F" x2="3.60051" y2="-9.30005"/>
<atom id="a43" elementType="C" x2="17.4573" y2="-9.30005">
<atom id="a29" elementType="C" x2="12.902" y2="-7.79995"/>
<atom id="a30" elementType="C" x2="12.036" y2="-7.29995"/>
<atom id="a31" elementType="C" x2="11.1699" y2="-7.79995"/>
<atom id="a32" elementType="C" mrvQueryProps="rb*;" x2="10.3039" y2="-7.29995"/>
<atom id="a33" elementType="C" x2="9.43783" y2="-7.79995"/>
<atom id="a34" elementType="C" x2="13.7681" y2="-6.30004"/>
<atom id="a35" elementType="C" x2="12.902" y2="-5.80004"/>
<atom id="a36" elementType="R" rgroupRef="1" x2="12.902" y2="-4.79994"/>
<atom id="a37" elementType="C" x2="12.036" y2="-6.30004"/>
<atom id="a38" elementType="C" x2="8.57173" y2="-9.30005"/>
<atom id="a39" elementType="C" x2="7.70572" y2="-8.80005"/>
<atom id="a40" elementType="O" x2="7.70572" y2="-7.79995"/>
<atom id="a41" elementType="N" x2="11.1699" y2="-11.8001"/>
<atom id="a42" elementType="F" x2="3.37551" y2="-9.30005"/>
<atom id="a43" elementType="C" x2="17.2323" y2="-9.30005">
<atomParity atomRefs4="a-1 a21 a44 a43">1</atomParity>
</atom>
<atom id="a44" elementType="C" x2="18.3233" y2="-8.80005"/>
<atom id="a45" elementType="C" x2="19.1893" y2="-9.30005"/>
<atom id="a46" elementType="C" x2="20.0554" y2="-8.80005"/>
<atom id="a47" elementType="C" x2="20.9214" y2="-9.30005"/>
<atom id="a48" elementType="C" x2="21.7874" y2="-8.80005"/>
<atom id="a49" elementType="C" x2="22.6534" y2="-9.30005"/>
<atom id="a50" elementType="C" x2="23.5195" y2="-8.80005"/>
<atom id="a51" elementType="C" x2="24.3855" y2="-9.30005"/>
<atom id="a52" elementType="C" x2="25.2515" y2="-8.80005"/>
<atom id="a53" elementType="C" x2="26.1175" y2="-9.30005"/>
<atom id="a54" elementType="C" x2="26.9836" y2="-8.80005"/>
<atom id="a55" elementType="C" x2="27.8496" y2="-9.30005"/>
<atom id="a56" elementType="C" x2="28.7156" y2="-8.80005"/>
<atom id="a57" elementType="C" mrvQueryProps="L!C!Si!Ge!As: " x2="29.5816" y2="-9.30005"/>
<atom id="a58" elementType="C" mrvAlias="CYC" x2="21.7874" y2="-7.80005"/>
<atom id="a59" elementType="C" mrvPseudo="X" x2="25.2515" y2="-7.80005"/>
<atom id="a60" elementType="B" mrvQueryProps="L,B,C,N,P: " x2="26.9836" y2="-7.80005"/>
<atom id="a44" elementType="C" x2="18.0983" y2="-8.80005"/>
<atom id="a45" elementType="C" x2="18.9643" y2="-9.30005"/>
<atom id="a46" elementType="C" x2="19.8304" y2="-8.80005"/>
<atom id="a47" elementType="C" x2="20.6964" y2="-9.30005"/>
<atom id="a48" elementType="C" x2="21.5624" y2="-8.80005"/>
<atom id="a49" elementType="C" x2="22.4284" y2="-9.30005"/>
<atom id="a50" elementType="C" x2="23.2945" y2="-8.80005"/>
<atom id="a51" elementType="C" x2="24.1605" y2="-9.30005"/>
<atom id="a52" elementType="C" x2="25.0265" y2="-8.80005"/>
<atom id="a53" elementType="C" x2="25.8925" y2="-9.30005"/>
<atom id="a54" elementType="C" x2="26.7586" y2="-8.80005"/>
<atom id="a55" elementType="C" x2="27.6246" y2="-9.30005"/>
<atom id="a56" elementType="C" x2="28.4906" y2="-8.80005"/>
<atom id="a57" elementType="C" mrvQueryProps="L!C!Si!Ge!As: " x2="29.3566" y2="-9.30005"/>
<atom id="a58" elementType="C" mrvAlias="CYC" x2="21.5624" y2="-7.80005"/>
<atom id="a59" elementType="C" mrvPseudo="X" x2="25.0265" y2="-7.80005"/>
<atom id="a60" elementType="B" mrvQueryProps="L,B,C,N,P: " x2="26.7586" y2="-7.80005"/>
</atomArray>
<bondArray>
<bond atomRefs2="a0 a1" order="2"/>
Expand Down
Loading
Loading