data fields in SMILES file

User b60c89a98c

09-06-2005 17:46:06

Is there anyway you can delineate data fields in a SMILES file similar to the SD File for Marvin View? Presumably additional fields in a SMILES file can be delineated with white space. The objective would be to use "mview -f" as for an SDF but use a SMILES file instead.





Thanks,





- Mark

ChemAxon 25dcd765a3

11-06-2005 14:00:16

Hi!





The different data fields should be separated by 'tab' so space is allowed in the data field (if it is not alone).


By default all data field in the SMILES are imported, but as it is not known which data field should be used, they are imported to "field_0" "field_1" etc...


So if you want to show it in mview you can do it in two ways:


Ok, from now you know how to show the data fields but you may want to load the data for specific fields names like "name" "ID" etc. and don't use the default "field_0" "field_1" names.


For this you have to use the SmilesImport option 'f'


(see http://www.chemaxon.com/marvin/doc/user/smiles-doc.html#ioptions).


Code:



mview "test.smi{fname,fID}"








Even more you cab define again which field you would like to show in the viewer with the '-f' mview option.


Code:



mview -fID "test.smi{fname,fID}"








All the best


Andras

User b60c89a98c

22-06-2005 21:48:11

Thanks Andras that helped a lot. I have a couple nagging technical details to work out though.





You gave this example:


mview -f field_0 "test.smi"


but I couldn't figure out how to specify or delimit more than one field from the command line using the above format (Table->Options to set field worked though once in mview)


i.e. mview -f field_0,field_1 "test.smi" ??


or mview -f {field_0,field_1} "test.smi" ??





It's clear from the name field approach how to get to this to work:


mview "test.smi{fname,fID}"


But I don't know how to specify or delimit field names in a smiles file. I couldn't find any examples. Thanks again.





- Mark