Merge pull request #39 from MobleyLab/pKa_microstate_corr5

New microstate ID added for SM10 (v1.8).
samplchallenges · Jan 19, 2018 · 93f642e · 93f642e
2 parents 66e9267 + f962239
commit 93f642e
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Showing 27 changed files with 6 additions and 1 deletion.
diff --git 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 - Version 1.6: Corrects outdated CB8 sodium phosphate buffer concentration which appeared in an image (it was already correct in the text); include input files converted to other formats;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
@@ -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
 SM10_micro028,SM10_micro037
+SM10_micro038,SM10_micro028
 SM10_micro032,SM10_micro036
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/SM10_microstates.csv b/physical_properties/pKa/microstates/SM10_microstates.csv
@@ -31,3 +31,4 @@ SM10_micro033,c1ccc(cc1)C(=O)NCC(=[OH+])/N=c/2\[nH]c3ccccc3s2,c1ccc(cc1)C(=O)NCC
 SM10_micro034,c1ccc(cc1)C(=O)N[CH-]C(=[OH+])[N-]c2nc3ccccc3s2,c1ccc(cc1)C(=O)N[CH-]C(=[OH+])[N-]c2nc3ccccc3s2
 SM10_micro036,c1ccc(cc1)C(=O)NCC(=O)Nc2nc3ccccc3s2,c1ccc(cc1)C(=O)NCC(=O)Nc2nc3ccccc3s2
 SM10_micro037,c1ccc(cc1)C(=O)[N-]CC(=O)Nc2[nH+]c3ccccc3s2,c1ccc(cc1)C(=O)[N-]CC(=O)Nc2[nH+]c3ccccc3s2
+SM10_micro038,c1ccc(cc1)C(=O)[NH2+]CC(=O)Nc2[nH+]c3ccccc3s2,c1ccc(cc1)C(=O)[NH2+]CC(=O)Nc2[nH+]c3ccccc3s2
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/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/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