Adding a new sheet

1. To add support for a new sheet you'll need to ensure your data is in a publicly accessible Google sheet. In addition you must have a column called 'SMILES' for the smiles string of the molecule.
2. Edit sheets.py to include a new the key of the sheet (you can find this in the url) as well as the sheet_number - that is the position of the sheet you would like to fetch starting from 1 (first sheet)
3. Create a new files in templates/ to edit the text that is tweeted each time. These templates use Jinja so you can include some logic in here - see 'Creating a template' below.
4. Create a workflow in .github/workflows (use malaria.yml as a template) to set a tweet schedule.

Creating a template

You can add properties to the tweet either exist as columns in your existing Google Sheet or that have been precomputed.

Properties from the Google Sheet

To reference properties from the Google sheet simply take the lower case value of the column with any whitespace and symbols removed.

Column in sheet	Value in template
PubChem CID	pubchemcid
Pfal IC50 (Ralph)	pfalic50ralph
LogD 3.0 (Monash)	logd3.0monash

To reference in a template simply wrap in curly braces

PubChem CID: {{ pubchemid }}

will render

PubChem CID: 123

Precomputed properties

The following properties are precomputed and can be referenced by prefixing with 'properties' e.g., for TPSA you can simply use:

TPSA: {{ properties.tpsa }}

will render

TPSA: 86.22

The current list of supported properties are:

Property	Description
molwt	molecular weight
hba	hydrogen bond acceptors
numrotatablebonds	number of rotatable bonds
mollogp	log p
hbd	hydrogen bond donors
tpsa	topological polar surface area