[Tutor] Fwd: arrangement of datafile

[Alan Gauld]

On 06/01/14 08:57, Amrita Kumari wrote:

> up to this extent it is ok; it is ok it is giving the output as:
>
> ['1' , ' GLY' ,  'HA2=3.7850' ,  'HA3=3.9130' , ' ' , ' ' , ' ' , ' ']
> [ '2' ,  'SER' ,  'H=8.8500' ,  'HA=4.3370' ,  'N=115.7570' , ' ' , ' '
> , ' ']
> ----------------------
> -----------------------------------
> but the command :
>
> key, value = row[2].split('=', 1)
> value = float(value.strip())
> print(value)
>
> is giving the value of row[2] element as
>
> ['1' , ' GLY' ,  'HA2=3.7850' ,  'HA3=3.9130' , ' ' , ' ' , ' ' , ' ']
> 3.7850

Which is correct...

> so this is not what I want I want to print all the chemical shift value
> of similar atom from each row at one time
>
> like this:
>
> 1 HA2=3.7850

Which is a combination of the values available to you.

row[0], key, '=', value

So you can put that together in a print as

print (row[0], key, '=', value)

> similarly, for atom HA3:

I didn't look at the original data in enough fetail to
know if thats a trivial addition or more.

But can you get the above formatting first?

> so how to split each item into a key and a numeric value

Steven showed you that, you just needed to stitch the bits together in 
your desired format.


> and then search for similar atom and print its chemical shift
> value at one time along with residue no..

Let's solve one problem at a time...


HTH
-- 
Alan G
Author of the Learn to Program web site
http://www.alan-g.me.uk/
http://www.flickr.com/photos/alangauldphotos