From a63a47c8fd660b76cb0752c3e557e5e75f452901 Mon Sep 17 00:00:00 2001 From: MehtapIsik Date: Fri, 12 Jan 2018 20:55:06 -0500 Subject: [PATCH 1/3] New microstates added to SM18 and SM20 (v1.6.1). --- .../SM18_microstate_pairs.csv | 3 +++ .../SM20_microstate_pairs.csv | 2 ++ ...SM01_microstate_IDs_with_2D_depiction.xlsx | Bin 103889 -> 103888 bytes ...SM02_microstate_IDs_with_2D_depiction.xlsx | Bin 176196 -> 176195 bytes ...SM03_microstate_IDs_with_2D_depiction.xlsx | Bin 235349 -> 235348 bytes ...SM04_microstate_IDs_with_2D_depiction.xlsx | Bin 160007 -> 160007 bytes ...SM05_microstate_IDs_with_2D_depiction.xlsx | Bin 143079 -> 143078 bytes ...SM06_microstate_IDs_with_2D_depiction.xlsx | Bin 203946 -> 203945 bytes ...SM07_microstate_IDs_with_2D_depiction.xlsx | Bin 158656 -> 158656 bytes ...SM08_microstate_IDs_with_2D_depiction.xlsx | Bin 142776 -> 142775 bytes ...SM09_microstate_IDs_with_2D_depiction.xlsx | Bin 178923 -> 178923 bytes ...SM10_microstate_IDs_with_2D_depiction.xlsx | Bin 448196 -> 448196 bytes ...SM11_microstate_IDs_with_2D_depiction.xlsx | Bin 344525 -> 344525 bytes ...SM12_microstate_IDs_with_2D_depiction.xlsx | Bin 185159 -> 185158 bytes ...SM13_microstate_IDs_with_2D_depiction.xlsx | Bin 213689 -> 213688 bytes ...SM14_microstate_IDs_with_2D_depiction.xlsx | Bin 106706 -> 106705 bytes ...SM15_microstate_IDs_with_2D_depiction.xlsx | Bin 73344 -> 73344 bytes ...SM16_microstate_IDs_with_2D_depiction.xlsx | Bin 110914 -> 110914 bytes ...SM17_microstate_IDs_with_2D_depiction.xlsx | Bin 111403 -> 111402 bytes ...SM18_microstate_IDs_with_2D_depiction.xlsx | Bin 663776 -> 676554 bytes .../pKa/microstates/SM18_microstates.csv | 1 + ...SM19_microstate_IDs_with_2D_depiction.xlsx | Bin 181637 -> 181636 bytes ...SM20_microstate_IDs_with_2D_depiction.xlsx | Bin 32880 -> 59025 bytes .../pKa/microstates/SM20_microstates.csv | 2 ++ ...SM21_microstate_IDs_with_2D_depiction.xlsx | Bin 405620 -> 405621 bytes ...SM22_microstate_IDs_with_2D_depiction.xlsx | Bin 66376 -> 66376 bytes ...SM23_microstate_IDs_with_2D_depiction.xlsx | Bin 367869 -> 367868 bytes ...SM24_microstate_IDs_with_2D_depiction.xlsx | Bin 509292 -> 509291 bytes 28 files changed, 8 insertions(+) diff --git a/physical_properties/pKa/microstate_pairs/SM18_microstate_pairs.csv b/physical_properties/pKa/microstate_pairs/SM18_microstate_pairs.csv index 74b43788..f29dac8a 100644 --- a/physical_properties/pKa/microstate_pairs/SM18_microstate_pairs.csv +++ b/physical_properties/pKa/microstate_pairs/SM18_microstate_pairs.csv @@ -43,6 +43,7 @@ SM18_micro016,SM18_micro065 SM18_micro016,SM18_micro070 SM18_micro016,SM18_micro071 SM18_micro074,SM18_micro016 +SM18_micro017,SM18_micro075 SM18_micro020,SM18_micro045 SM18_micro054,SM18_micro021 SM18_micro059,SM18_micro021 @@ -96,11 +97,13 @@ SM18_micro053,SM18_micro061 SM18_micro054,SM18_micro060 SM18_micro055,SM18_micro072 SM18_micro056,SM18_micro069 +SM18_micro057,SM18_micro075 SM18_micro058,SM18_micro060 SM18_micro058,SM18_micro072 SM18_micro060,SM18_micro071 SM18_micro062,SM18_micro064 SM18_micro068,SM18_micro062 SM18_micro063,SM18_micro068 +SM18_micro075,SM18_micro064 SM18_micro072,SM18_micro065 SM18_micro069,SM18_micro071 diff --git a/physical_properties/pKa/microstate_pairs/SM20_microstate_pairs.csv b/physical_properties/pKa/microstate_pairs/SM20_microstate_pairs.csv index 40921b10..a8ecc040 100644 --- a/physical_properties/pKa/microstate_pairs/SM20_microstate_pairs.csv +++ b/physical_properties/pKa/microstate_pairs/SM20_microstate_pairs.csv @@ -1,2 +1,4 @@ microstate ID 1,microstate ID 2 SM20_micro003,SM20_micro004 +SM20_micro005,SM20_micro004 +SM20_micro006,SM20_micro004 diff --git a/physical_properties/pKa/microstates/SM01_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM01_microstate_IDs_with_2D_depiction.xlsx index e9f59bb67ce21f1cc86b155479ce79cbd094874a..8090c49378051abd080572721de4f92f7351dbf3 100644 GIT binary patch delta 1154 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bN%}gW!DJkkcN3>3lzqJA27u6b&egvGUEE6N diff --git a/physical_properties/pKa/microstates/SM20_microstates.csv b/physical_properties/pKa/microstates/SM20_microstates.csv index bc220a10..780ad3e2 100644 --- a/physical_properties/pKa/microstates/SM20_microstates.csv +++ b/physical_properties/pKa/microstates/SM20_microstates.csv @@ -1,3 +1,5 @@ microstate ID,canonical isomeric SMILES,canonical SMILES SM20_micro003,c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)/C=C/3\C(=O)[NH+]=C(S3)[O-],c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)C=C3C(=O)[NH+]=C(S3)[O-] SM20_micro004,c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)/C=C/3\C(=O)N=C(S3)[O-],c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)C=C3C(=O)N=C(S3)[O-] +SM20_micro005,c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)/C=C/3\C(=NC(=O)S3)O,c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)C=C3C(=NC(=O)S3)O +SM20_micro006,c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)/C=C/3\C(=O)N=C(S3)O,c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)C=C3C(=O)N=C(S3)O diff --git a/physical_properties/pKa/microstates/SM21_microstate_IDs_with_2D_depiction.xlsx 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zS$>#wgTJ*?PWaF+$BA1}cWLi+_XG~2eC$4Spi(R0%nmC^p@9(Q+dwr9YGI=d+@Zk( a_!a@?pwT6^FZ?eUa+Xr?KW?JXP5uv$*=alg From 559a40470c8242eaae02e65e4ec2514c8b90f4c1 Mon Sep 17 00:00:00 2001 From: MehtapIsik Date: Tue, 16 Jan 2018 12:31:37 -0500 Subject: [PATCH 2/3] Add microstate ID SM18_micro076 for v1.6.1. --- .../SM18_microstate_pairs.csv | 2 ++ ...SM01_microstate_IDs_with_2D_depiction.xlsx | Bin 103888 -> 103888 bytes ...SM02_microstate_IDs_with_2D_depiction.xlsx | Bin 176195 -> 176195 bytes ...SM03_microstate_IDs_with_2D_depiction.xlsx | Bin 235348 -> 235348 bytes ...SM04_microstate_IDs_with_2D_depiction.xlsx | Bin 160007 -> 160006 bytes ...SM05_microstate_IDs_with_2D_depiction.xlsx | Bin 143078 -> 143078 bytes ...SM06_microstate_IDs_with_2D_depiction.xlsx | Bin 203945 -> 203945 bytes ...SM07_microstate_IDs_with_2D_depiction.xlsx | Bin 158656 -> 158656 bytes ...SM08_microstate_IDs_with_2D_depiction.xlsx | Bin 142775 -> 142775 bytes ...SM09_microstate_IDs_with_2D_depiction.xlsx | Bin 178923 -> 178923 bytes ...SM10_microstate_IDs_with_2D_depiction.xlsx | Bin 448196 -> 448197 bytes ...SM11_microstate_IDs_with_2D_depiction.xlsx | Bin 344525 -> 344526 bytes ...SM12_microstate_IDs_with_2D_depiction.xlsx | Bin 185158 -> 185158 bytes ...SM13_microstate_IDs_with_2D_depiction.xlsx | Bin 213688 -> 213689 bytes ...SM14_microstate_IDs_with_2D_depiction.xlsx | Bin 106705 -> 106706 bytes ...SM15_microstate_IDs_with_2D_depiction.xlsx | Bin 73344 -> 73344 bytes ...SM16_microstate_IDs_with_2D_depiction.xlsx | Bin 110914 -> 110914 bytes ...SM17_microstate_IDs_with_2D_depiction.xlsx | Bin 111402 -> 111403 bytes ...SM18_microstate_IDs_with_2D_depiction.xlsx | Bin 676554 -> 689319 bytes .../pKa/microstates/SM18_microstates.csv | 1 + ...SM19_microstate_IDs_with_2D_depiction.xlsx | Bin 181636 -> 181637 bytes ...SM20_microstate_IDs_with_2D_depiction.xlsx | Bin 59025 -> 59026 bytes ...SM21_microstate_IDs_with_2D_depiction.xlsx | Bin 405621 -> 405621 bytes ...SM22_microstate_IDs_with_2D_depiction.xlsx | Bin 66376 -> 66377 bytes ...SM23_microstate_IDs_with_2D_depiction.xlsx | Bin 367868 -> 367868 bytes ...SM24_microstate_IDs_with_2D_depiction.xlsx | Bin 509291 -> 509292 bytes 26 files changed, 3 insertions(+) diff --git a/physical_properties/pKa/microstate_pairs/SM18_microstate_pairs.csv b/physical_properties/pKa/microstate_pairs/SM18_microstate_pairs.csv index f29dac8a..e41cf962 100644 --- a/physical_properties/pKa/microstate_pairs/SM18_microstate_pairs.csv +++ b/physical_properties/pKa/microstate_pairs/SM18_microstate_pairs.csv @@ -17,6 +17,7 @@ SM18_micro003,SM18_micro048 SM18_micro004,SM18_micro025 SM18_micro026,SM18_micro004 SM18_micro004,SM18_micro069 +SM18_micro076,SM18_micro004 SM18_micro009,SM18_micro005 SM18_micro021,SM18_micro005 SM18_micro025,SM18_micro005 @@ -63,6 +64,7 @@ SM18_micro029,SM18_micro037 SM18_micro056,SM18_micro030 SM18_micro030,SM18_micro062 SM18_micro030,SM18_micro070 +SM18_micro076,SM18_micro031 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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. ### Changes not yet in a release