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
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