User 779e37e0e6
28-06-2015 16:46:37
Hello,
I am using molconvert to convert various SDF files to smiles. The tool does not export the name/ID per default. Howe can I set this to work? I have searched for answer on this forum and on the web, but I could not come up with something.
I would like to have results in the format NAME\tabISOMERICSMILES.
In general how to I set molconverter to export specific fields of the sdf file, additionally to the generated SMILES string?
Thanks for the help.
Regards,
Yannick
User 779e37e0e6
28-06-2015 16:53:13
After trials,
I figured out the syntax should be "molconvert smiles:-n <input>" and not "molconvert smiles -n <input>" or "molconvert smiles <input> -n".
But I still haven't found information regarding the last question. How to I set molconverter to export specific fields of the sdf file, additionally to the generated SMILES string?
Thanks,
MrYan
ChemAxon d26931946c
29-06-2015 09:02:54
Hi Yanrick,
The export option for that is T:
Tf1:f2:... |
Export f1, f2 ... SDF fields. The fields are separated by tab character.
If '-' is given before the T option like '-Tf1:f2:...' then no header line is written.
'*' character is used to export all fields (and name also) in the molecules.
'name' field is used to export molecule name (if no 'name' field in the molecule exists). |
Something like molconvert "smiles:Tname:id" input should work for you.
BRs
Peter
User 779e37e0e6
09-07-2015 17:09:40
Hi Peter,
Thank you for your answer.
Regards,
Yan
User 779e37e0e6
09-07-2015 17:10:52
Hi Peter,
Thank you for your answer.
Regards,
Yan
User 55aaaa012b
29-08-2016 14:38:46
pcseh wrote: |
Hi Yanrick,
The export option for that is T:
Tf1:f2:... |
Export f1, f2 ... SDF fields. The fields are separated by tab character.
If '-' is given before the T option like '-Tf1:f2:...' then no header line is written.
'*' character is used to export all fields (and name also) in the molecules.
'name' field is used to export molecule name (if no 'name' field in the molecule exists). |
Something like molconvert "smiles:Tname:id" input should work for you.
BRs
Peter
|
Hello Peter
We
are using molconvert to convert SDF files into separate image files
with chemical compositions. It is our aim to name each image file with
the same chemical formula which is written on SDF file. Here is what we
tried so far:
C:\Program Files (x86)\ChemAxon\MarvinBeans\bin>molconvert png:w400,h200,#00ffffff formulas.sdf -o rez.png -m
In
a rezult we get the image files named rez1.png, rez2.png and so on.
However we want that each file would be named according the chemical
formula.
I saw you reply and was thinking if this solution could help in our problem?
BR
Vincas
ChemAxon cfb2ce1d3d
31-08-2016 09:30:43