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Functional group orientation problem #38

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tomyan112 opened this issue Feb 16, 2020 · 5 comments
Closed

Functional group orientation problem #38

tomyan112 opened this issue Feb 16, 2020 · 5 comments
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Feature Request New feature requested

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@tomyan112
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tomyan112 commented Feb 16, 2020

Don't know why the COOH is flipped.
image

<cml:cml xmlns:conventions="http://www.xml-cml.org/convention/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlDict="http://www.xml-cml.org/dictionary/cml/" xmlns:nameDict="http://www.xml-cml.org/dictionary/cml/name/" xmlns:c4w="http://www.chem4word.com/cml" conventions="convention:molecular">
  <cml:molecule id="m1">
    <cml:atomArray>
      <cml:atom id="a1" elementType="N" x2="523.8349" y2="387.0677" />
      <cml:atom id="a2" elementType="C" x2="514.3102" y2="403.5972" />
      <cml:atom id="a3" elementType="C" x2="495.2376" y2="403.5972" />
      <cml:atom id="a4" elementType="C" x2="495.2376" y2="370.5844" />
      <cml:atom id="a5" elementType="C" x2="514.3102" y2="370.5844" />
      <cml:atom id="a6" elementType="C" x2="485.6898" y2="420.1036" />
      <cml:atom id="a7" elementType="C" x2="495.2145" y2="436.6331" />
      <cml:atom id="a8" elementType="C" x2="514.287" y2="436.6331" />
      <cml:atom id="a9" elementType="C" x2="523.8349" y2="420.1036" />
      <cml:atom id="a10" elementType="C" x2="495.2376" y2="351.5119" />
      <cml:atom id="a11" elementType="C" x2="495.2376" y2="332.4394" />
      <cml:atom id="a12" elementType="N" x2="476.1651" y2="332.4394" formalCharge="1" />
      <cml:atom id="a13" elementType="COOH" x2="495.2376" y2="313.3669" />
      <cml:atom id="a14" elementType="H" x2="514.3102" y2="332.4394" />
    </cml:atomArray>
    <cml:bondArray>
      <cml:bond id="b1" atomRefs2="a1 a2" order="S" />
      <cml:bond id="b2" atomRefs2="a4 a5" order="D" />
      <cml:bond id="b3" atomRefs2="a1 a5" order="S" />
      <cml:bond id="b4" atomRefs2="a3 a4" order="S" />
      <cml:bond id="b5" atomRefs2="a6 a7" order="D" />
      <cml:bond id="b6" atomRefs2="a7 a8" order="S" />
      <cml:bond id="b7" atomRefs2="a8 a9" order="D" />
      <cml:bond id="b8" atomRefs2="a2 a9" order="S" />
      <cml:bond id="b9" atomRefs2="a3 a6" order="S" />
      <cml:bond id="b10" atomRefs2="a2 a3" order="D" c4w:placement="Anticlockwise" />
      <cml:bond id="b11" atomRefs2="a4 a10" order="S" />
      <cml:bond id="b12" atomRefs2="a10 a11" order="S" />
      <cml:bond id="b13" atomRefs2="a11 a12" order="S" />
      <cml:bond id="b14" atomRefs2="a11 a13" order="S" />
      <cml:bond id="b15" atomRefs2="a11 a14" order="S" />
    </cml:bondArray>
  </cml:molecule>
</cml:cml>

image

<cml:cml xmlns:conventions="http://www.xml-cml.org/convention/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlDict="http://www.xml-cml.org/dictionary/cml/" xmlns:nameDict="http://www.xml-cml.org/dictionary/cml/name/" xmlns:c4w="http://www.chem4word.com/cml" conventions="convention:molecular">
  <cml:molecule id="m1">
    <cml:atomArray>
      <cml:atom id="a1" elementType="C" x2="528.2867" y2="397.9757" />
      <cml:atom id="a2" elementType="N" x2="518.9765" y2="414.1103" formalCharge="1" />
      <cml:atom id="a3" elementType="C" x2="500.3562" y2="414.1103" />
      <cml:atom id="a4" elementType="C" x2="500.3562" y2="381.8186" />
      <cml:atom id="a5" elementType="N" x2="518.9765" y2="381.8186" />
      <cml:atom id="a6" elementType="C" x2="500.3562" y2="363.1756" />
      <cml:atom id="a7" elementType="C" x2="500.3562" y2="344.5327" c4w:explicit="true" />
      <cml:atom id="a8" elementType="N" x2="481.7133" y2="344.5327" formalCharge="1" />
      <cml:atom id="a9" elementType="COOH" x2="500.3562" y2="325.8898" />
      <cml:atom id="a10" elementType="H" x2="518.9765" y2="344.5327" />
    </cml:atomArray>
    <cml:bondArray>
      <cml:bond id="b1" atomRefs2="a1 a2" order="D" />
      <cml:bond id="b2" atomRefs2="a2 a3" order="S" />
      <cml:bond id="b3" atomRefs2="a4 a5" order="S" />
      <cml:bond id="b4" atomRefs2="a1 a5" order="S" />
      <cml:bond id="b5" atomRefs2="a3 a4" order="D" />
      <cml:bond id="b6" atomRefs2="a4 a6" order="S" />
      <cml:bond id="b7" atomRefs2="a6 a7" order="S" />
      <cml:bond id="b8" atomRefs2="a7 a8" order="S" />
      <cml:bond id="b9" atomRefs2="a7 a9" order="S" />
      <cml:bond id="b10" atomRefs2="a7 a10" order="S" />
    </cml:bondArray>
  </cml:molecule>
</cml:cml>

Edit: TidyUp CML to render as code and remove names

@MikeWilliams-UK
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MikeWilliams-UK commented Feb 16, 2020

The functional group is flipped because it is position is west of the molecule centroid.

Edit: correct typo

@tomyan112
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tomyan112 commented Feb 16, 2020

The functional group is flipped because it is position is west of the molecule centroid.

Edit: correct typo

  1. I would recommend a new function to manual flip to avoid the centroid thing
    image

  2. It does not connect with the carbon
    image
    See the CO₂H
    image

  3. Referring to the Me group, the bond is longer in the ACME editor than after rendering.
    image

4.When you link multiple CH₂ the bond disappear
This happens
image

instead of this
image

@MikeWilliams-UK
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One thing on our road map is to allow a user to specify how Implicit H (hydrogen) are depicted to NESW compass points.
We envisage that when we code this we will allow EW compass points for functional groups.

@MikeWilliams-UK MikeWilliams-UK added the Feature Request New feature requested label Feb 16, 2020
@MikeWilliams-UK
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MikeWilliams-UK commented Feb 16, 2020

  1. With regard to the perceived length of the bond joining the Me group. Due to the technology differences, there will always be slight differences between the rendering in the word and the rendering in ACME.

  2. With regard to the multiple CH2 chain. Functional groups were designed to be terminal items, hence in certain circumstances like that which you have drawn a longer bond length is required to allow the bond to still show.

@MikeWilliams-UK
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Implemented in V3.2

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