Add WP6 host pKa values

README.md

@@ -39,6 +39,7 @@ Of course, we also appreciate it if you cite any overview/experimental papers re
 - 2021-11-08: Make WP6 G4 guest optional as it contains silicon
 - 2021-11-20: Add bCD challenge information, host and guest files, and submission template. Deadline Feb. 23
 - 2021-11-30: Add experimental data for WP6
+- 2021-12-07: Add pKa values for WP6 host in `experimental_data/WP6`
 
 ## Challenge construction
 

experimental_data/WP6/README.md

@@ -1,3 +1,16 @@
 # Experimental results
 
 Of the files here, the ChemDraw and Word files were provided by Lyle Isaacs on 2021-07-27 and are the source data. The csv file was derived from these.
+
+## pKa values for WP6
+
+We added pKa values for WP6, which Lyle Isaacs had measured by a CRO. He notes from the report (provided here):
+>  It appears [the pKa values] are not of the highest quality.  The values determined are 3.52, 3.62, 4.16, 4.41, 4.80, 5.66.  It is assumed that the two portals of WP6 act independently (e.g. each pKa actually represents 2 deprotonation steps).  The most important thing is seen on page 8 of the report where it is shown that more than 95% of the CO2H groups are deprotonated to CO2- at pH 7.4
+
+
+## Manifest:
+- `host_and_guest_smiles.csv`: CSV file derived from other files
+- `SAMPL9_answersheet.csv`: .csv file derived from Word file below
+- `SAMPL9_answersheet.docx`: MS Word source file from Lyle Isaacs giving host/guest/results
+- `SAMPL9_Datasheet_20210727.cdx`: ChemDraw file from Lyle Isaacs giving results
+- `WP6_pKa_report.pdf`: Pion report giving pKa values for WP6;