Add in Relative Stereochemistry for Two Entries in Master List

OpenSourceMycetoma / Series-1-Fenarimols

Open Source Mycetoma's First Series of Molecules

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Add in Relative Stereochemistry for Two Entries in Master List #5

Open mattodd opened 6 years ago

mattodd commented 6 years ago

Two entries in the Master List require representation of relative stereochemistry - they are racemic samples consisting of one molecule and its diastereomer: HPD28_1F2 and HPD28_1F3. This information is currently not included in the SMILES strings, or the other strings. This needs to be solved.

drc007 commented 6 years ago

The simplest solution might be to include the individual SMILES strings for each isomer in the SMILES column.

bendndi commented 6 years ago

I've addressed this in the v2 of the master list which I'm preparing. I've used the proposal from @drc007 and expressed a SMILES string that shows both enantiomers. Only issue here is that any calculation performed on the SMILES string may see the entry incorrectly e.g. give double the MW...