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allanwood(): return a named vector of inchikeys for isomers #42

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eduardszoecs opened this issue Oct 16, 2015 · 2 comments
Closed

allanwood(): return a named vector of inchikeys for isomers #42

eduardszoecs opened this issue Oct 16, 2015 · 2 comments
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enhancement New feature or enhancement
Milestone
0.4

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@eduardszoecs
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Currently:

> alanwood("S-Metolachlor", type = "commonname")$inchikey

# More then one link found! Returning first.
# 
# Querying s-metolachlor.html
# [1] "major component (S)-isomer:WVQBLGZPHOPPFO-LBPRGKRZSA-Nminor component (R)-isomer:WVQBLGZPHOPPFO-GFCCVEGCSA-N"

Should be

> alanwood("S-Metolachlor", type = "commonname")$inchikey

# More then one link found! Returning first.
# 
# Querying s-metolachlor.html
# [1] "major component (S)-isomer" - WVQBLGZPHOPPFO-LBPRGKRZSA-N
[2] "minor component (R)-isomer" - WVQBLGZPHOPPFO-GFCCVEGCSA-N
@eduardszoecs eduardszoecs mentioned this issue Oct 16, 2015
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@eduardszoecs eduardszoecs added the enhancement New feature or enhancement label Oct 16, 2015
@eduardszoecs eduardszoecs self-assigned this Oct 16, 2015
@eduardszoecs eduardszoecs added this to the 0.4 milestone Oct 16, 2015
@eduardszoecs eduardszoecs removed their assignment Oct 16, 2015
@eduardszoecs
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This shouldn't be hard to implement: check if there is
or 'component' and then split and name.
However, due to time constraints I won't be able to implement this before mid November.

Feel free to create a pull request - I would be happy to merge it!

eduardszoecs added a commit that referenced this issue Nov 6, 2015
@eduardszoecs
fix for issue #42
ea1f723
eduardszoecs added a commit that referenced this issue Nov 6, 2015
@eduardszoecs
Merge pull request #45 from ropensci/dev_allanwood
49df4e2 
fix for issue #42
@eduardszoecs
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Fixed. Now gives


> alanwood("S-Metolachlor", type = "commonname")$inchikey
More then one link found! Returning first.

Querying s-metolachlor.html
                     s_isomer                      r_isomer 
"WVQBLGZPHOPPFO-LBPRGKRZSA-N" "WVQBLGZPHOPPFO-GFCCVEGCSA-N"

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@eduardszoecs