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README.md
README.md
 
 
SM01_microstate_IDs_with_2D_depiction.xlsx
SM01_microstate_IDs_with_2D_depiction.xlsx
 
 
SM01_microstates.csv
SM01_microstates.csv
 
 
SM01_microstates_deprecated.csv
SM01_microstates_deprecated.csv
 
 
SM02_microstate_IDs_with_2D_depiction.xlsx
SM02_microstate_IDs_with_2D_depiction.xlsx
 
 
SM02_microstates.csv
SM02_microstates.csv
 
 
SM02_microstates_deprecated.csv
SM02_microstates_deprecated.csv
 
 
SM03_microstate_IDs_with_2D_depiction.xlsx
SM03_microstate_IDs_with_2D_depiction.xlsx
 
 
SM03_microstates.csv
SM03_microstates.csv
 
 
SM03_microstates_deprecated.csv
SM03_microstates_deprecated.csv
 
 
SM04_microstate_IDs_with_2D_depiction.xlsx
SM04_microstate_IDs_with_2D_depiction.xlsx
 
 
SM04_microstates.csv
SM04_microstates.csv
 
 
SM04_microstates_deprecated.csv
SM04_microstates_deprecated.csv
 
 
SM05_microstate_IDs_with_2D_depiction.xlsx
SM05_microstate_IDs_with_2D_depiction.xlsx
 
 
SM05_microstates.csv
SM05_microstates.csv
 
 
SM05_microstates_deprecated.csv
SM05_microstates_deprecated.csv
 
 
SM06_microstate_IDs_with_2D_depiction.xlsx
SM06_microstate_IDs_with_2D_depiction.xlsx
 
 
SM06_microstates.csv
SM06_microstates.csv
 
 
SM07_microstate_IDs_with_2D_depiction.xlsx
SM07_microstate_IDs_with_2D_depiction.xlsx
 
 
SM07_microstates.csv
SM07_microstates.csv
 
 
SM07_microstates_deprecated.csv
SM07_microstates_deprecated.csv
 
 
SM08_microstate_IDs_with_2D_depiction.xlsx
SM08_microstate_IDs_with_2D_depiction.xlsx
 
 
SM08_microstates.csv
SM08_microstates.csv
 
 
SM08_microstates_deprecated.csv
SM08_microstates_deprecated.csv
 
 
SM09_microstate_IDs_with_2D_depiction.xlsx
SM09_microstate_IDs_with_2D_depiction.xlsx
 
 
SM09_microstates.csv
SM09_microstates.csv
 
 
SM09_microstates_deprecated.csv
SM09_microstates_deprecated.csv
 
 
SM10_microstate_IDs_with_2D_depiction.xlsx
SM10_microstate_IDs_with_2D_depiction.xlsx
 
 
SM10_microstates.csv
SM10_microstates.csv
 
 
SM10_microstates_deprecated.csv
SM10_microstates_deprecated.csv
 
 
SM11_microstate_IDs_with_2D_depiction.xlsx
SM11_microstate_IDs_with_2D_depiction.xlsx
 
 
SM11_microstates.csv
SM11_microstates.csv
 
 
SM11_microstates_deprecated.csv
SM11_microstates_deprecated.csv
 
 
SM12_microstate_IDs_with_2D_depiction.xlsx
SM12_microstate_IDs_with_2D_depiction.xlsx
 
 
SM12_microstates.csv
SM12_microstates.csv
 
 
SM12_microstates_deprecated.csv
SM12_microstates_deprecated.csv
 
 
SM13_microstate_IDs_with_2D_depiction.xlsx
SM13_microstate_IDs_with_2D_depiction.xlsx
 
 
SM13_microstates.csv
SM13_microstates.csv
 
 
SM13_microstates_deprecated.csv
SM13_microstates_deprecated.csv
 
 
SM14_microstate_IDs_with_2D_depiction.xlsx
SM14_microstate_IDs_with_2D_depiction.xlsx
 
 
SM14_microstates.csv
SM14_microstates.csv
 
 
SM15_microstate_IDs_with_2D_depiction.xlsx
SM15_microstate_IDs_with_2D_depiction.xlsx
 
 
SM15_microstates.csv
SM15_microstates.csv
 
 
SM16_microstate_IDs_with_2D_depiction.xlsx
SM16_microstate_IDs_with_2D_depiction.xlsx
 
 
SM16_microstates.csv
SM16_microstates.csv
 
 
SM17_microstate_IDs_with_2D_depiction.xlsx
SM17_microstate_IDs_with_2D_depiction.xlsx
 
 
SM17_microstates.csv
SM17_microstates.csv
 
 
SM17_microstates_deprecated.csv
SM17_microstates_deprecated.csv
 
 
SM18_microstate_IDs_with_2D_depiction.xlsx
SM18_microstate_IDs_with_2D_depiction.xlsx
 
 
SM18_microstates.csv
SM18_microstates.csv
 
 
SM18_microstates_deprecated.csv
SM18_microstates_deprecated.csv
 
 
SM19_microstate_IDs_with_2D_depiction.xlsx
SM19_microstate_IDs_with_2D_depiction.xlsx
 
 
SM19_microstates.csv
SM19_microstates.csv
 
 
SM19_microstates_deprecated.csv
SM19_microstates_deprecated.csv
 
 
SM20_microstate_IDs_with_2D_depiction.xlsx
SM20_microstate_IDs_with_2D_depiction.xlsx
 
 
SM20_microstates.csv
SM20_microstates.csv
 
 
SM20_microstates_deprecated.csv
SM20_microstates_deprecated.csv
 
 
SM21_microstate_IDs_with_2D_depiction.xlsx
SM21_microstate_IDs_with_2D_depiction.xlsx
 
 
SM21_microstates.csv
SM21_microstates.csv
 
 
SM21_microstates_deprecated.csv
SM21_microstates_deprecated.csv
 
 
SM22_microstate_IDs_with_2D_depiction.xlsx
SM22_microstate_IDs_with_2D_depiction.xlsx
 
 
SM22_microstates.csv
SM22_microstates.csv
 
 
SM23_microstate_IDs_with_2D_depiction.xlsx
SM23_microstate_IDs_with_2D_depiction.xlsx
 
 
SM23_microstates.csv
SM23_microstates.csv
 
 
SM23_microstates_deprecated.csv
SM23_microstates_deprecated.csv
 
 
SM24_microstate_IDs_with_2D_depiction.xlsx
SM24_microstate_IDs_with_2D_depiction.xlsx
 
 
SM24_microstates.csv
SM24_microstates.csv
 
 
SM24_microstates_deprecated.csv
SM24_microstates_deprecated.csv
 
 

README.md

pKa Microstates of 24 Small Molecules

24 small molecules are assigned moleculed IDs in the form of SMXX from SM01 to SM24. This directory includes their enumerated microstates.

These microstate lists may not be comprehensive, although they are updated based on request from participants. Please notice the warning about enumerated microstates.

Manifest

  • SMXX_microstates.csv files include updated microstate IDs, canonical isomeric SMILES and canonical SMILES of each microstate. Deprecated microstates are removed from these lists.
  • SMXX_microstate_IDs_with_2D_depiction.xlsx files include the same microstate lists as SMXX_microstates.csv with the addition of 2D structure depictions.
  • SMXX_microstates_deprecated.csv files include deprecated microstates for record keeping. These microstate IDs were removed from SMXX_microstates.csv files because we have noticed they were not constituting unique microstates. They were resonance structures or geometric isomers of other microstates.