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Fix misformatted smiles on line 620 of fragments screened (F620) #56

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ncfirth opened this issue Nov 1, 2019 · 3 comments · Fixed by #58
Closed

Fix misformatted smiles on line 620 of fragments screened (F620) #56

ncfirth opened this issue Nov 1, 2019 · 3 comments · Fixed by #58

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@ncfirth
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ncfirth commented Nov 1, 2019

Line 620 of fragments_sceeened.csv isn't valid csv/SMILES format.

On mobile, sorry for the poor formatting.
@davidlmobley
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Thanks! Checking.

@davidlmobley
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@haroldgrosjean can you advise on this? The line is
F620,C[C@@H]1CC[C@@H](O1)C(=O)N2CCC=C(F)C2 |&1:1,4,r

It's tempting to assume what's meant is
F620,C[C@@H]1CC[C@@H](O1)C(=O)N2CCC=C(F)C2 but, need confirmation.

@davidlmobley davidlmobley mentioned this issue Nov 2, 2019
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@davidlmobley davidlmobley changed the title Incorrect(?) SMILES Fix misformatted smiles on line 620 of fragments screened (F620) Nov 2, 2019
@davidlmobley
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OK, I corresponded with Harold. This is fixed via #58 .

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Correct extraneous characters for F620 samplchallenges/SAMPL7
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@davidlmobley @ncfirth