https://github.com/sqrtneginf/clogp-details-compare
Compare ClogP details tables side-by-side
https://github.com/sqrtneginf/clogp-details-compare
Last synced: over 1 year ago
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Compare ClogP details tables side-by-side
- Host: GitHub
- URL: https://github.com/sqrtneginf/clogp-details-compare
- Owner: SqrtNegInf
- Created: 2018-06-17T00:58:23.000Z (about 8 years ago)
- Default Branch: master
- Last Pushed: 2018-06-18T22:10:02.000Z (about 8 years ago)
- Last Synced: 2025-01-20T18:44:53.545Z (over 1 year ago)
- Language: Perl
- Size: 188 KB
- Stars: 0
- Watchers: 2
- Forks: 0
- Open Issues: 0
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Metadata Files:
- Readme: README.md
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README
# ClogP details tables compared side-by-side
The detailed tables for calculated logP are information-dense, and it can be
difficult to compare results even for members of a congener series. Placing
two tables side-by-side can make similarities and differences easier to understand.
## Primary features
* compound input can be SMILES or names
* abbreviations & elisions narrow the combined tables by 20 or more characters
* table rows re-arranged to match 'like' items
* '<' or '>' between tables shows greater-than/less-than relationship
* identical and very similar rows are gray, to 'fade' into background
* annotations to the right of table show direction/magnitude of changes
* 2D images below the table for reference
## Programs
* side-by-side.pl – main routine, input via Web form (CGI), HTML output
* details-filter.pl – helper function, to pre-process raw table
## Caveats
The algorithm will produced a result for any pair of inputs, but the
output won't be very illuminating unless they share a common scaffold.
## To-do
Producing a more exact concordance between the fragments present in the pair
of compounds would allow a better alignment of Proximity corrections, but it
would be significantly more work (and never reach 100% matching).