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 - Version 1.6: Corrects outdated CB8 sodium phosphate buffer concentration which appeared in an image (it was already correct in the text); include input files converted to other formats;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 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 index 3e013b49..2361e2fc 100644 Binary files a/physical_properties/pKa/microstates/SM01_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM01_microstate_IDs_with_2D_depiction.xlsx differ 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 index cabec6b0..7f729adc 100644 Binary files a/physical_properties/pKa/microstates/SM02_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM02_microstate_IDs_with_2D_depiction.xlsx differ 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 index 4e90f3ff..38a71728 100644 Binary files a/physical_properties/pKa/microstates/SM03_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM03_microstate_IDs_with_2D_depiction.xlsx differ 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 index ba9c25f8..7bc3cca4 100644 Binary files a/physical_properties/pKa/microstates/SM04_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM04_microstate_IDs_with_2D_depiction.xlsx differ 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 index 9e6085ab..b22ff658 100644 Binary files a/physical_properties/pKa/microstates/SM05_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM05_microstate_IDs_with_2D_depiction.xlsx differ 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 index 910b9ee2..bacac961 100644 Binary files a/physical_properties/pKa/microstates/SM06_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM06_microstate_IDs_with_2D_depiction.xlsx differ 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 index 941a5a3a..e8956f3b 100644 Binary files a/physical_properties/pKa/microstates/SM07_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM07_microstate_IDs_with_2D_depiction.xlsx differ 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 index 202d8c63..4370141a 100644 Binary files a/physical_properties/pKa/microstates/SM08_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM08_microstate_IDs_with_2D_depiction.xlsx differ 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 index 067b7448..daa892a7 100644 Binary files a/physical_properties/pKa/microstates/SM09_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM09_microstate_IDs_with_2D_depiction.xlsx differ 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 index 2f12979b..9651d217 100644 Binary files a/physical_properties/pKa/microstates/SM10_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM10_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM10_microstates.csv b/physical_properties/pKa/microstates/SM10_microstates.csv index 645dcf83..a69001b7 100644 --- 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 index 85025e37..678278ab 100644 Binary files a/physical_properties/pKa/microstates/SM11_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM11_microstate_IDs_with_2D_depiction.xlsx differ 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 index 7318a2d3..b1db596d 100644 Binary files a/physical_properties/pKa/microstates/SM12_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM12_microstate_IDs_with_2D_depiction.xlsx differ 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 index af3751da..26fe7671 100644 Binary files a/physical_properties/pKa/microstates/SM13_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM13_microstate_IDs_with_2D_depiction.xlsx differ 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 index ed9c87b4..12f82807 100644 Binary files a/physical_properties/pKa/microstates/SM14_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM14_microstate_IDs_with_2D_depiction.xlsx differ 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 index 2899c2b5..02c63c24 100644 Binary files a/physical_properties/pKa/microstates/SM15_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM15_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM16_microstate_IDs_with_2D_depiction.xlsx 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