Merge pull request #37 from MobleyLab/pKa_microstate_corr4

Add missing microstates to SM18 and SM20.
samplchallenges · Jan 16, 2018 · 63e369c · 63e369c
2 parents 3cb633f + 97df80d
commit 63e369c
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diff --git a/README.md b/README.md
@@ -35,6 +35,7 @@ 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 - Version 1.6: Corrects outdated CB8 sodium phosphate buffer concentration which appeared in an image (it was already correct in the text); include input files converted to other formats;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.
 
 ### Changes not yet in a release
 

diff --git 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
@@ -43,6 +44,7 @@ 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
@@ -62,6 +64,7 @@ SM18_micro029,SM18_micro037
 SM18_micro056,SM18_micro030
 SM18_micro030,SM18_micro062
 SM18_micro030,SM18_micro070
+SM18_micro076,SM18_micro031
 SM18_micro042,SM18_micro032
 SM18_micro032,SM18_micro049
 SM18_micro057,SM18_micro032
@@ -96,11 +99,13 @@ 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
@@ -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
diff --git a/physical_properties/pKa/microstates/SM02_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM02_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM03_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM03_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM04_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM04_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM05_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM05_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM06_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM06_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM07_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM07_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM08_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM08_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM09_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM09_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM10_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM10_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM11_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM11_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM12_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM12_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM13_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM13_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM14_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM14_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM15_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM15_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM16_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM16_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM17_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM17_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM18_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM18_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM18_microstates.csv b/physical_properties/pKa/microstates/SM18_microstates.csv
@@ -50,3 +50,5 @@ SM18_micro070,c1ccc2c(c1)c(=O)[nH]c(n2)C/C=C(/Nc3ncc(s3)Cc4ccc(c(c4)F)F)\[O-],c1
 SM18_micro071,c1ccc2c(c1)c(nc(n2)CCC(=O)Nc3ncc(s3)Cc4ccc(c(c4)F)F)[O-],c1ccc2c(c1)c(nc(n2)CCC(=O)Nc3ncc(s3)Cc4ccc(c(c4)F)F)[O-]
 SM18_micro072,c1ccc2c(c1)c(=O)[nH]c(n2)CCC(=[OH+])[N-]c3ncc(s3)Cc4ccc(c(c4)F)F,c1ccc2c(c1)c(=O)[nH]c(n2)CCC(=[OH+])[N-]c3ncc(s3)Cc4ccc(c(c4)F)F
 SM18_micro074,c1ccc2c(c1)c(=[OH+])[nH]c(n2)CCC(=O)Nc3ncc(s3)Cc4ccc(c(c4)F)F,c1ccc2c(c1)c(=[OH+])[nH]c(n2)CCC(=O)Nc3ncc(s3)Cc4ccc(c(c4)F)F
+SM18_micro075,c1ccc2c(c1)c(nc(n2)C/C=C(/N=c/3\[nH]cc(s3)Cc4ccc(c(c4)F)F)\[O-])O,c1ccc2c(c1)c(nc(n2)CC=C(N=c3[nH]cc(s3)Cc4ccc(c(c4)F)F)[O-])O
+SM18_micro076,c1ccc2c(c1)c(=[OH+])nc([nH]2)CCC(=O)Nc3[nH+]cc(s3)Cc4ccc(c(c4)F)F,c1ccc2c(c1)c(=[OH+])nc([nH]2)CCC(=O)Nc3[nH+]cc(s3)Cc4ccc(c(c4)F)F
diff --git a/physical_properties/pKa/microstates/SM19_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM19_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM20_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM20_microstate_IDs_with_2D_depiction.xlsx
diff --git 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 b/physical_properties/pKa/microstates/SM21_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM22_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM22_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM23_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM23_microstate_IDs_with_2D_depiction.xlsx
diff --git a/physical_properties/pKa/microstates/SM24_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM24_microstate_IDs_with_2D_depiction.xlsx