Merge pull request #43 from MobleyLab/mobley

Update individual host README files to further clarify submission instructions
samplchallenges · Sep 27, 2019 · 8da4d1d · 8da4d1d
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diff --git a/host_guest/GDCC_and_guests/README.md b/host_guest/GDCC_and_guests/README.md
@@ -45,7 +45,7 @@ The protonation state of the host may in some cases be not completely certain, a
 - Hosts: `host_files`: Folder containing PDB, MOL2 and SDF files for the Octa Acid (OA) host and the exo-OA host. Contains the the jupyter notebook used to generate the MOL2 and SDF files of the guests.
 - Guests: `guest_files`: Folder containing files for the eight guests, SMILES strings, and the jupyter notebook used to generate PDB, MOL2 and SDF files of the guests.
 - Images: `images`: Folder containing images of the guest and host structures for this challenge in PDF format.
-- Submission format: `GDCC_submission.txt`: Example submission file (please replace the text and values with your own!) for submitting to our system. Visit [host_guest_instructions.md](../host_guest_instructions.md) for submission instructions.
+- Submission format: `GDCC_submission.txt`: Example submission file (please replace the text and values with your own!) for submitting to our system. Visit [host_guest_instructions.md](../host_guest_instructions.md) for submission instructions. Filenames must begin with "GDCC".
 
 **Source files**:
 For this portion of the challenge, the original source files were two (provided) host PDB files from Paolo Suating (in the `host_files` directory) and a `SAMPL7_guests.cdx` file from Bruce Gibb (in the `guest_files` directory). All other files here were derived from those files.
diff --git a/host_guest/Isaacs_clip/README.md b/host_guest/Isaacs_clip/README.md
@@ -20,7 +20,7 @@ Note that we have typically selected reasonable protonation states and conformer
 - Hosts: `host_files`: Folder containing PDB, MOL2, SDF and Chemdraw files for the TrimerTrip host. Contains a detailed description of input file generation for the TrimerTrip host.
 - Guests: `guest_files`: Folder containing files for the 15 guests, SMILES strings, and the jupyter notebook used to generate PDB, MOL2 and SDF files of the guests.
 - Images: `images`: Folder containing an image of the guest and host structures for this challenge in JPG file format.
-- Submission format: `Clip_submission.txt`: Example submission file (please replace the text and values with your own!) for submitting to our system. Visit [host_guest_instructions.md](../host_guest_instructions.md) for submission instructions.
+- Submission format: `Clip_submission.txt`: Example submission file (please replace the text and values with your own!) for submitting to our system. Visit [host_guest_instructions.md](../host_guest_instructions.md) for submission instructions. Filenames must begin with "Clip".
 
 **Source files**
 In this case the original source files provided were:

diff --git a/host_guest/cyclodextrin_derivatives/README.md b/host_guest/cyclodextrin_derivatives/README.md
@@ -39,7 +39,7 @@ Note that we have typically selected reasonable protonation states and conformer
 - Hosts: `host_files`: Folder containing beta cyclodextrin plus the eight other cyclodextrin derivative hosts, provided by Katy Kellett and Michael Gilson, initially only in PDB format with all protons present. The Chemdraw files are also provided. MOL2 and SDF files of the hosts were added on 7/18/19.
 - Guests: `guest_files`: Contains MOL2, PDB and SDF files and files containing the isomeric SMILES strings and codenames of the guests.
 - Images: `images`: Folder containing images of the guest and host structures for this challenge in JPG and PDF format.
-- Submission format: `CD_submission.txt`: Example submission file (please replace the text and values with your own!) for submitting to our system. Visit [host_guest_instructions.md](../host_guest_instructions.md) for submission instructions.
+- Submission format: `CD_submission.txt`: Example submission file (please replace the text and values with your own!) for submitting to our system. Visit [host_guest_instructions.md](../host_guest_instructions.md) for submission instructions. Filenames must begin with "CD".
 
 **Source files**:
 - PDB files of all hosts from the Gilson lab, which served to generate host sdf and mol2 files