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Post Author Forum Replies Views Posted [asc]
    Thread: writing in particular positions
Post: RE: writing in particular positions
thank you
 clarablanes General Coding Help 5 2,833 Apr-13-2019, 04:07 PM
    Thread: writing in particular positions
Post: RE: writing in particular positions
Thank you. I didn't know. @<TRIPOS>MOLECULE 49 52 0 0 0 SMALL GASTEIGER @<TRIPOS>ATOM 1 C 3.2145 3.5607 -4.5647 C3 1 LIG1 -0.0308 2 C 3...
 clarablanes General Coding Help 5 2,833 Apr-13-2019, 01:01 PM
    Thread: writing in particular positions
Post: writing in particular positions
Dear friends, I have a file with thousands of molecule coordinates. Everyone should have a name but unfortunately the names are missing. I have to put a name for everyone to start working. For example...
 clarablanes General Coding Help 5 2,833 Apr-13-2019, 09:39 AM
    Thread: extracting data from a list in a file
Post: RE: extracting data from a list in a file
Thank you!
 clarablanes General Coding Help 2 2,219 Jan-20-2019, 12:17 PM
    Thread: extracting data from a list in a file
Post: extracting data from a list in a file
good morning guys, I am trying to extract the descriptor in bold in a list (the list is in a file): This is the content of the file: training_set_sub.txt [['Verapamil', 'COC1=C(OC)C=C(CCN©CCCC...
 clarablanes General Coding Help 2 2,219 Jan-20-2019, 11:18 AM
    Thread: converting the items of a list in new lists
Post: RE: converting the items of a list in new lists
It seems so easy this way... Thank you very much!!
 clarablanes General Coding Help 2 2,526 Jan-13-2019, 12:54 PM
    Thread: converting the items of a list in new lists
Post: converting the items of a list in new lists
Good morning friends, I have the list1 (in a simplified way) that I need to convert to the list2. I can't find the way. Could you help me, please? list1 = ['Monday','Tuesday','Wednesday','Thursday',...
 clarablanes General Coding Help 2 2,526 Jan-13-2019, 12:39 PM
    Thread: appending list items to other lists
Post: RE: appending list items to other lists
very easy this way. Thank you!
 clarablanes General Coding Help 4 2,849 Dec-08-2018, 02:15 PM
    Thread: appending list items to other lists
Post: RE: appending list items to other lists
Thank you!!
 clarablanes General Coding Help 4 2,849 Dec-08-2018, 12:07 PM
    Thread: appending list items to other lists
Post: appending list items to other lists
Good morning friends, the whole week trying to do the following: I have to obtain 16 descriptors of thousands of compounds. The idea is to create an empty list with rows, each row with the name of a...
 clarablanes General Coding Help 4 2,849 Dec-08-2018, 09:02 AM
    Thread: append my results to a file
Post: RE: append my results to a file
It is just what I need. THANK YOU VERY MUCH.
 clarablanes General Coding Help 9 5,412 Nov-23-2018, 10:38 PM
    Thread: append my results to a file
Post: RE: append my results to a file
Well, I obtain a lot of errors this way: Traceback (most recent call last): File "prueba2.py", line 17, in <module> f_out.writelines(output_lines(f_in)) File "prueba2.py", line 12, in o...
 clarablanes General Coding Help 9 5,412 Nov-23-2018, 09:47 PM
    Thread: append my results to a file
Post: RE: append my results to a file
Dear Larz+60, my computer says that there is a syntax error. I think the problem is the server python version (2.7). There is also version3 but it keeps saying syntax error. I am changing the express...
 clarablanes General Coding Help 9 5,412 Nov-23-2018, 06:45 PM
    Thread: append my results to a file
Post: RE: append my results to a file
Thank you Larz60+ and Gribouillis for your suggestions. Now the program writes in the original file although it is appending everything to the bottom of the file and I would like to append a number in...
 clarablanes General Coding Help 9 5,412 Nov-23-2018, 03:15 PM
    Thread: append my results to a file
Post: append my results to a file
good morning guys, I need help: I have done a program to obtain some data and then I have to append this data to the original file. My original file is something like this (with hundred more lines):...
 clarablanes General Coding Help 9 5,412 Nov-23-2018, 09:40 AM
    Thread: extract information from a file
Post: RE: extract information from a file
Thank you very much! It's perfect!!!
 clarablanes General Coding Help 4 3,090 Nov-16-2018, 04:42 PM
    Thread: extract information from a file
Post: RE: extract information from a file
https://www.dropbox.com/s/zpjo590qusn4bx...s.sdf?dl=0
 clarablanes General Coding Help 4 3,090 Nov-16-2018, 04:11 PM
    Thread: extract information from a file
Post: extract information from a file
Dear friends: I must extract information from a sdf file containing molecule dates: . . . 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 49 2 0 0 0 0 47 48 1 0 0 0 0 50 51 3 0 0 0 ...
 clarablanes General Coding Help 4 3,090 Nov-16-2018, 03:38 PM
    Thread: iterating over files
Post: RE: iterating over files
I will try it!. Thank you for your suggestions.
 clarablanes General Coding Help 17 7,268 Aug-30-2018, 02:18 PM
    Thread: iterating over files
Post: RE: iterating over files
with python3 -v it says: command not found with python2 -v it says a lot of things but finally: Python 2.6.6 [GCC 4.4.7 20120313 (Red Hat 4.4.7-17(] on linux2
 clarablanes General Coding Help 17 7,268 Aug-30-2018, 12:43 PM

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