stereochemistry in odd shapes - ChemAxon Forum Archive

User 870ab5b546

18-08-2005 18:33:51

Hi, found a small bug in Marvin. When three bonds come out from a stereocenter in a T shape, and one of the outside bonds (180° to another) is a stereo bond, no stereochemistry is found. See:

Code:

<?xml version="1.0" encoding="MacRoman" ?>

<MDocument>

<MChemicalStruct>

<molecule molID="m1">

<atomArray

atomID="a1 a2 a3 a4 a5 a6"

elementType="C O C O C O"

x2="-1.399999976158142 -0.06632085433010637 -1.399999976158142 0.14000002384185795 -1.399999976158142 0.14000002384185795"

y2="2.8583333492279053 3.6283333492279053 1.3183333492279052 1.3183333492279052 -0.2216666507720948 -0.2216666507720948"

/>

<bondArray>

<bond atomRefs2="a3 a1" order="1" />

<bond atomRefs2="a3 a5" order="1">

<bondStereo>H</bondStereo>

</bond>

<bond atomRefs2="a1 a2" order="2" />

<bond atomRefs2="a3 a4" order="1" />

<bond atomRefs2="a5 a6" order="1" />

</bondArray>

</molecule>

</MChemicalStruct>

</MDocument>

ChemAxon 25dcd765a3

19-08-2005 10:14:14

Yes it is a bug indeed, I just try to fix it.

Thank you

Andras

ChemAxon 25dcd765a3

19-08-2005 10:26:29

Hi Bob!

Thank you for the report, I fixed it.

The next release will contain the fix.

All the best

Andras

User 870ab5b546

08-10-2005 12:50:44

Exactly which release will contain the fix, and when will it be released? It's been a while since Marvin 4.0.1 was released.

ChemAxon 25dcd765a3

09-10-2005 13:50:36

I have tried with the one which is on the site, and it works well with it.

That is Marvin 4.0.1.

Are you sure you have checked View -> Misc -> RS Labels -> All ?

All the best

Andras

User 870ab5b546

09-10-2005 14:33:54

Oh, yes, you're right. Your last post was August 19, and the release was August 19, so I assumed that by "the next version" you meant the one after Marvin 4.0.1.