openmolecules.org Forum: Functionality » .csv data input including SMILES

Home » DataWarrior » Functionality » .csv data input including SMILES

Show: Today's Messages :: Polls :: Message Navigator

.csv data input including SMILES [message #575]

Thu, 13 June 2019 15:40

nbehrnd
Messages: 234
Registered: June 2019

Senior Member

Dear Thomas,

while importing comma-separated tables including a column containing SMILES,
I noticed DataWarrior (version 5.0.0; running in Linux) appears to work well
starting with the second line of the table only. It is not an issue related
to file endings which could be resolved by the user by unix2dos. Apparently,
DataWarrior expects the first line to be a header; which currently is not
described-as-such in the online manual pages "Loading Data into DataWarrior".

Example of hampered reading of a .csv file lacking an explicit header:
index.php?t=getfile&id=61&private=0

Example of reading a .csv file containing explicit header:
index.php?t=getfile&id=62&private=0

Attachment: test_data_with_header.csv
(Size: 0.94KB, Downloaded 651 times)
Attachment: test_LOC.csv
(Size: 0.75KB, Downloaded 638 times)
Attachment: headerless_data_cropped.png
(Size: 84.08KB, Downloaded 1131 times)
Attachment: data_with_header_cropped.png
(Size: 76.39KB, Downloaded 1025 times)

Report message to a moderator

Re: .csv data input including SMILES [message #584 is a reply to message #575]

Thu, 27 June 2019 08:12

thomas
Messages: 736
Registered: June 2014

Senior Member

Dear Norwid, thank you for the hint. DataWarrior does a minimum data analysis trying to figure out whether there is a header line or not. I will improve this check and also update the manual to explain.

Report message to a moderator

Previous Topic:	SMILES-based scaffold search
Next Topic:	feature suggestion "pdf2dwar"

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Wed Oct 08 21:45:16 CEST 2025

Total time taken to generate the page: 0.75985 seconds