From f96223909ef8077989086d56a6c67ae7be450d68 Mon Sep 17 00:00:00 2001 From: MehtapIsik Date: Thu, 18 Jan 2018 19:15:15 -0500 Subject: [PATCH] New microstate ID added fo SM10 (v1.8). --- README.md | 3 ++- .../SM10_microstate_pairs.csv | 3 +++ ...SM01_microstate_IDs_with_2D_depiction.xlsx | Bin 103888 -> 103889 bytes ...SM02_microstate_IDs_with_2D_depiction.xlsx | Bin 176195 -> 176196 bytes ...SM03_microstate_IDs_with_2D_depiction.xlsx | Bin 235348 -> 235349 bytes ...SM04_microstate_IDs_with_2D_depiction.xlsx | Bin 160006 -> 160007 bytes ...SM05_microstate_IDs_with_2D_depiction.xlsx | Bin 143078 -> 143079 bytes ...SM06_microstate_IDs_with_2D_depiction.xlsx | Bin 203945 -> 203946 bytes ...SM07_microstate_IDs_with_2D_depiction.xlsx | Bin 158656 -> 158656 bytes ...SM08_microstate_IDs_with_2D_depiction.xlsx | Bin 142775 -> 142776 bytes ...SM09_microstate_IDs_with_2D_depiction.xlsx | Bin 178923 -> 178923 bytes ...SM10_microstate_IDs_with_2D_depiction.xlsx | Bin 448197 -> 462572 bytes .../pKa/microstates/SM10_microstates.csv | 1 + ...SM11_microstate_IDs_with_2D_depiction.xlsx | Bin 344526 -> 344526 bytes ...SM12_microstate_IDs_with_2D_depiction.xlsx | Bin 185158 -> 185159 bytes ...SM13_microstate_IDs_with_2D_depiction.xlsx | Bin 213689 -> 213689 bytes ...SM14_microstate_IDs_with_2D_depiction.xlsx | Bin 106706 -> 106706 bytes ...SM15_microstate_IDs_with_2D_depiction.xlsx | Bin 73344 -> 73343 bytes ...SM16_microstate_IDs_with_2D_depiction.xlsx | Bin 110914 -> 110913 bytes ...SM17_microstate_IDs_with_2D_depiction.xlsx | Bin 111403 -> 111402 bytes ...SM18_microstate_IDs_with_2D_depiction.xlsx | Bin 689319 -> 689318 bytes ...SM19_microstate_IDs_with_2D_depiction.xlsx | Bin 181637 -> 181636 bytes ...SM20_microstate_IDs_with_2D_depiction.xlsx | Bin 59026 -> 59025 bytes ...SM21_microstate_IDs_with_2D_depiction.xlsx | Bin 405621 -> 405620 bytes ...SM22_microstate_IDs_with_2D_depiction.xlsx | Bin 66377 -> 66376 bytes ...SM23_microstate_IDs_with_2D_depiction.xlsx | Bin 367868 -> 367868 bytes ...SM24_microstate_IDs_with_2D_depiction.xlsx | Bin 509292 -> 509291 bytes 27 files changed, 6 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 03ced2d8..5339d013 100644 --- a/README.md +++ b/README.md @@ -35,7 +35,8 @@ The challenge culminates with a [joint D3R/SAMPL workshop](https://drugdesigndat - Version 1.4: Update microstate lists of pKa challenge. - Version 1.5: Update microstate lists of pKa challenge. Clarification to pKa microstate definition: Resonance structures or geometric isomers with the same bound hydrogen pattern do not constitute different microstates. Add canonical SMILES column to microstate list files. Add suggested microstate pairs for physically meaningful microscopic pKas for type I submissions. - Version 1.6: Corrects outdated CB8 sodium phosphate buffer concentration which appeared in an image (it was already correct in the text); include input files converted to other formats; fixes a compound name for one CB8 compound; corrects a pKa microstate; fixes a submission template issue. -- Version 1.7: Update microstate lists of pKa challenge. Add new microstate IDs for SM18 and SM20. +- Version 1.7: Update microstate lists of pKa challenge. Add new microstate IDs for SM18 and SM20. +- Version 1.8: Update microstate lists of pKa challenge. Add new microstate ID for SM10. ### Changes not yet in a release diff --git a/physical_properties/pKa/microstate_pairs/SM10_microstate_pairs.csv b/physical_properties/pKa/microstate_pairs/SM10_microstate_pairs.csv index 0d321d6f..0d8cc01e 100644 --- a/physical_properties/pKa/microstate_pairs/SM10_microstate_pairs.csv +++ b/physical_properties/pKa/microstate_pairs/SM10_microstate_pairs.csv @@ -32,6 +32,7 @@ SM10_micro033,SM10_micro009 SM10_micro009,SM10_micro034 SM10_micro010,SM10_micro011 SM10_micro010,SM10_micro036 +SM10_micro038,SM10_micro010 SM10_micro016,SM10_micro011 SM10_micro011,SM10_micro023 SM10_micro013,SM10_micro027 @@ -42,6 +43,7 @@ SM10_micro015,SM10_micro017 SM10_micro026,SM10_micro015 SM10_micro032,SM10_micro015 SM10_micro015,SM10_micro034 +SM10_micro038,SM10_micro016 SM10_micro019,SM10_micro017 SM10_micro017,SM10_micro027 SM10_micro031,SM10_micro017 @@ -63,4 +65,5 @@ SM10_micro034,SM10_micro027 SM10_micro028,SM10_micro031 SM10_micro028,SM10_micro036 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