Update microstates lists and microstate definition of pKa challenge #28
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Looks reasonable to me. Would be better if @bannanc could also review, but she's sick and soon traveling, so I'm not sure she'll have time. If necessary go ahead without...
pKa_challenge_instructions.md
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| Canonical isomeric SMILES, canonical SMILES, and microstate IDs of microstates can be found in [physical_properties/pKa/microstates/](physical_properties/pKa/microstates/) directory. | ||
| Due to replicate and missing microstates present in the first release of microstate lists, we have updated `SMXX_microstates.csv` files with necessary corrections in Version 1.5 of this repository. | ||
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| The main corrections of the update for Version 1.5 was the removal of resonance structures and geometric isomers that were causing dublicate representation of same microstates. |
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"dublicate" -> "duplicate"
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"main corrections" -> "main correction". Also, extra space after "1.5".
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Thank you. I corrected these.
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Caitlin says she will be able to review soon. |
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OK. I'll wait for her feedback as much as I can today (~4 hours) before merging and sending the announcement email. |
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@MehtapIsik This looks good to me. Are the pairs all in the same direction, that is would they all results in either a +1 or -1 charge difference as discussed in the e-mail discussion with Stefan? Assuming that is the case, I think this is ready to merge. |
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Yes, I corrected the order of microstate pairs. The current order is deprotonation: |
Updates for v1.5 of SAMPL6 repository for pKa challenge:
SM21_micro020microstate which was deprecated by mistake. Bas identified it through Epik predictions.SMXX_microstates.csvfiles for easier matching of predicted microstates to microstate IDs.@davidlmobley @bannanc Could you please review and merge?