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Additional normalization SMIRKS #11

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jw-feng opened this issue Apr 7, 2017 · 0 comments
Open

Additional normalization SMIRKS #11

jw-feng opened this issue Apr 7, 2017 · 0 comments

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@jw-feng
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jw-feng commented Apr 7, 2017

Hi Matt,

I am evaluating MolVS for normalizing molecules prior to performing match pair analysis. My former colleagues at Genentech open sourced their OEChem based code for normalizing molecules. Normalization is part of the registration workflow. Staring in line 167 of this file https://github.com/chemalot/chemalot/blob/master/src/com/genentech/struchk/oeStruchk/Struchk.xml on github contains Genentech's business rules for normalization. Perhaps you can take a look to see if there are any SMIRKS you could use.

Best,

JW

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