Version 1.6

This includes these changes among others:

• Corrects outdated CB8 sodium phosphate buffer concentration which appeared in an image (it was already correct in the text).
• Updates due dates
• Includes input files converted to other formats (from Michael Shirts)
• Fixes a compound name for one CB8 compound, SMILES NC1CCCCCCCCCCC1, which is cyclododecanamine; this should have no functional importance (as all of the files here were generated from SMILES) unless someone re-generated inputs from the compound names (which likely would have been difficult).
• Corrects a pKa microstate
• Fixes a submission template issue

Version 1.5

Updates incorporated in version 1.5 regarding pKa challenge:

1. Add working definition for pKa microstates:
   Physically meaningful microscopic pKas are defined between microstate pairs that can interconvert by single protonation/deprotonation event of only one titrable group. All geometric isomer and resonance structure pairs that have the same number of hydrogens bound to equivalent heavy atoms are related to the same microstate.

   For more details please check "Working pKa microstate definition for this challenge" section of pKa challenge instructions.

2. For easier matching of predicted microstates to microstate IDs, a canonical SMILES column is also provided in addition to canonical isomeric SMILES in SMXX_microstate.csv files.

3. Please notice that E-isomer of SM20 molecule must be modeled since the experiments were conducted with pure E-isomer of SM20.

4. Some more replicate microstates were deprecated. SM21_micro020 microstate was added back. It was previously deprecated by mistake.

5. Lists of suggested physical microstate ID pairs (microstates pairs that interconvert by one deprotonation event) were added to help with type I pKa submissions: SAMPL6/physical_properties/pKa/microstate_pairs

More details can be found in #28

Version 1.4

Updates pKa challenge microstate lists, according to following corrections:

1. Incorporates missing microstates according to suggestions from participants.
2. Removes duplicate microstates (due to resonance structures and stereoisomers).

Updated microstates and their microstate IDs can be found in SMXX_microstates.csv files under physical_properties/pKa/microstates directory. Deprecated microstates and their microstate IDs are recorded in SMXX_microstates_deprecated.csv files.

Minor updates to pKa challenge instructions are made for clarity.

More details can be found in #20

Version 1.3

This adds files for the pKa component of the challenge, opening up that portion of the challenge. Detailed change logs are available in #14 .

Version 1.2

Adds files for host-guest SAMPLing challenge, which focuses on three guests in two hosts, as well as documentation detailing the SAMPLing challenge. The intention of this portion of the challenge is for participants to run exactly the same small number of systems and to converge computed free energies very well, then to cross-compare results (including efficiency metrics and apparent convergence) across different packages/codes/methods, as detailed in the README.md.

This release:

• Adds SAMPLing challenge inputs
• Adds draft submission files for host-guest predictions in host_guest(hostname)AndGuests directories
• Add discussion of SAMPLing challenge inputs
• Improves clarity of some points of documentation
• Updates the discussion of the physical property challenge to reflect the current status

Version 1.1

Updates host_guest_description.md to reflect corrected CB8 phosphate buffer concentration; adds input files (and scripts) from Andrea Rizzi for host-guest challenge reference calculations; adds physical_properties with preview information on the potential physical properties component of the challenge.

These changes add additional information which may be useful but (aside from the phosphate buffer concentration noted in a text document, which has been correct on GitHub since late August) are non-critical.

Version 1.0

Original dataset package as posted. Includes host-guest inputs, documentation, etc., but no inputs/files for SAMPLing or physical properties challenges yet.