ChemAxon Forum Archive » Drawing & visualization: Marvin JS

MRV/CML versions

User 62a37f4796

19-06-2014 16:42:35

Hi,


When I export a molecule in MRV format from MarvinSketch 5.12.1 I get:


<?xml version="1.0" encoding="windows-1252"?>

<cml version="ChemAxon file format v5.10.0, generated by v5.12.1">

 


When I export a molecule in MRV format from Marvin4JS 6.3.1 I get:


<cml>

i.e. no xml information and no cml versioning. Is there any significance to this?


What MRV format is Marvin4JS following and is it compatible with its Java-based sibling MarvinSketch?


 


Thanks,


 


   Michiel

ChemAxon f052bdfe3c

20-06-2014 12:27:20

Hi Michiel,


Sorry for the late reply. It looks like a server error. Could you check please whether the following pages on CXN website work for you:


https://marvinjs-demo.chemaxon.com/latest/examples/example-customize-service.html


https://marvinjs-demo.chemaxon.com/latest/examples/example-setmol.html


https://marvinjs-demo.chemaxon.com/latest/docs/compatibility.html


Thanks,


Efi


 

User 62a37f4796

20-06-2014 14:13:55










ehoffmann wrote:

Hi Michiel,


Hi Efi,


Sorry for the late reply. It looks like a server error. Could you check please whether the following pages on CXN website work for you:


Using pyrrole as an example:


https://marvinjs-demo.chemaxon.com/latest/examples/example-customize-service.html


<cml><MDocument><MChemicalStruct><molecule molID="m1"><atomArray><atom id="a1" elementType="N" x2="0" y2="2.7616666666666667"/><atom id="a2" elementType="C" x2="-1.33364" y2="3.5316666666666667"/><atom id="a3" elementType="C" x2="-1.33364" y2="5.071666666666667"/><atom id="a4" elementType="C" x2="1.33364" y2="5.071666666666667"/><atom id="a5" elementType="C" x2="1.33364" y2="3.5316666666666667"/></atomArray><bondArray><bond atomRefs2="a1 a2" order="1"/><bond atomRefs2="a1 a5" order="1"/><bond atomRefs2="a2 a3" order="2"/><bond atomRefs2="a3 a4" order="1"/><bond atomRefs2="a4 a5" order="2"/></bondArray></molecule></MChemicalStruct></MDocument></cml>


https://marvinjs-demo.chemaxon.com/latest/examples/example-setmol.html


<cml><MDocument><MChemicalStruct><molecule molID="m1"><atomArray><atom id="a1" elementType="N" x2="-2.0833333333333335" y2="-0.32166666666666616"/><atom id="a2" elementType="C" x2="-3.4169733333333334" y2="0.44833333333333386"/><atom id="a3" elementType="C" x2="-3.4169733333333334" y2="1.988333333333334"/><atom id="a4" elementType="C" x2="-0.7496933333333335" y2="1.988333333333334"/><atom id="a5" elementType="C" x2="-0.7496933333333335" y2="0.44833333333333386"/></atomArray><bondArray><bond atomRefs2="a1 a2" order="1"/><bond atomRefs2="a1 a5" order="1"/><bond atomRefs2="a2 a3" order="2"/><bond atomRefs2="a3 a4" order="1"/><bond atomRefs2="a4 a5" order="2"/></bondArray></molecule></MChemicalStruct></MDocument></cml>


https://marvinjs-demo.chemaxon.com/latest/docs/compatibility.html


3 green checkmarks, see the attached image


Thanks,


Efi


 

I don't see a difference between your servers and mine.


I tried searching the for MRV/CML documentation, but couldn't find any pointers there either. Is the version documented somewhere I missed?


Thanks,


   Michiel

ChemAxon f052bdfe3c

23-06-2014 14:49:18

Hi Michiel,


MRV export of Marvin JS follows the MRV 6.0 specification that is describes in this schema:
http://www.chemaxon.com/marvin/help/formats/schema/mrvSchema_6_0_0.xsd />If you compare 6.1 and 6.0 MRV, you can see that the header is a bit different:
http://www.chemaxon.com/marvin/help/formats/mrv-schema.html />Of course, those products that read MRV 6.1, also accept older MRV files.


Best regards,


Efi

User 62a37f4796

23-06-2014 16:46:49

Thanks Efi.


So the missing header in M4JS 6.3.1 is erroneously omitted then?


   Michiel

ChemAxon 7c2d26e5cf

30-06-2014 10:56:09

Yes, the <xml> header is ommited. Its lack does not cause any problem.