Open file from Pubchem and some other questions

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Open file from Pubchem and some other questions

mboto gena
hii,
 
i just did my first molecule with gchempaint (using kubuntu 12.04lts) - which is very intuitive and easy to use: hooray for that - great work.
 
But as i am lazy and some big molecules are already available in pubchem i looked - and in the manual it says:

1.3. To Open a File

  • PubChem ASN.1 ASCII Format files (*.asn)

  • PubChem ASN.1 Binary Format files (*.asn;*.val)

  • PubChem ASN.1 XML Format files (*.pc)

 

nice going - but: these formats are not availabe in Pubchem.

there you find:

.asnt, .asnb, .sdf, .xml - 8 downloadable Formats (2D and 3D) for each molecule.

But none of them can be opened by gchempaint.

Is there a trick in doing so? Any hint would be great.

 

Also i have another question:

is ther a possibility to create chair confirmations of carbohydrates - like here: https://en.wikipedia.org/wiki/Pyranose
?

 

Third and last:

along with gchempaint i tried the chemistry extension for openoffice. There images can be created by entering InChi and similar.

Is this (InChi, Smiles or similar) somehow possible with gchempaint?

Would be a great feature to have. So this is a suggestion ;)

 

 

Anyway: great program!

cheers


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Re: Open file from Pubchem and some other questions

Jean Brefort-2
Le mercredi 28 août 2013 à 17:30 +0200, mboto gena a écrit :

> hii,
>  
> i just did my first molecule with gchempaint (using kubuntu 12.04lts)
> - which is very intuitive and easy to use: hooray for that - great
> work.
>  
> But as i am lazy and some big molecules are already available in
> pubchem i looked - and in the manual it says:
> 1.3. To Open a File
>       * PubChem ASN.1 ASCII Format files (*.asn)
>        
>       * PubChem ASN.1 Binary Format files (*.asn;*.val)
>        
>       * PubChem ASN.1 XML Format files (*.pc)
>        
>
>  
>
> nice going - but: these formats are not availabe in Pubchem.
>
> there you find:
>
> .asnt, .asnb, .sdf, .xml - 8 downloadable Formats (2D and 3D) for each
> molecule.
I don't remember how I could open a pubchem asn file, but xml files can,
at least if you change the extension tp .pc instead of .xml (the mime
type sniffer will not recognize them as pubchem files).

>
> But none of them can be opened by gchempaint.
>
> Is there a trick in doing so? Any hint would be great.
>
>  
>
> Also i have another question:
>
> is ther a possibility to create chair confirmations of carbohydrates -
> like here: https://en.wikipedia.org/wiki/Pyranose
> ?
Looks possible but using longer bond lengths for the cycle, like in
attached file.
>
> Third and last:
>
> along with gchempaint i tried the chemistry extension for openoffice.
> There images can be created by entering InChi and similar.
>
> Is this (InChi, Smiles or similar) somehow possible with gchempaint?
>
> Would be a great feature to have. So this is a suggestion ;)

It just already works (0.14.0 and later, may be not yet in ubuntu) (not
sure it is perfect is some complex polycyclic systems, and I'm
interested by any failure).
>
>  
>
>  
>
> Anyway: great program!

Thanks ;-)

Best regards,
Jean


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pyranose.gchempaint (2K) Download Attachment