Re: [Gchemutils-main] Open file from Pubchem and some other questions

[Jean Brefort]

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

pyranose.gchempaint
Description: application/gchempaint