Adds physicochemical properties to output#18
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matthewtoholland merged 5 commits intomainfrom Dec 11, 2025
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Adds a function to calculate physicochemical properties, such as molecular weight, cLogP, TPSA, hydrogen bond donors/acceptors, and heavy/heteroatom counts. These properties are stored in a dictionary associated with the Molecule class. Minimum working example
Updates the output format from plain text to CSV for improved data handling. Facilitates easier importing of results into spreadsheet programs and other data analysis tools.
Adds a new folder to .gitignore to prevent tracking of local result files. This avoids accidentally committing large or sensitive files.
Calculates and includes the differences in physicochemical properties (MW, cLogP, TPSA, HBD, HBA, heavy atoms, and heteroatoms) between the query molecule and each hit in the search results. This provides additional context for assessing the similarity of hits to the query, improving the usefulness of the results.
Updates column names in the result table to fix bug with Greek Delta not displaying correctly, using "Delta_" prefix for changes in physicochemical properties.
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Adds calculation and display of physicochemical properties: