4. Hashing Structures

To ensure that no sensitive information is sent to our server, we use a cryptographic hash function to convert structures before they are uploaded. The hashing algorithm is a one-way function, which cannot be inverted. We recommend hashing structures of inventory compounds at the user’s location using an encryption tool, which can be downloaded from the SYNTHIA™ application.

• Click on your username to open the settings menu, and select ‘Upload Inventory’

• Click on the link corresponding to your operating system (Windows or MacOS) to download a compatible Hashing Tool

• Save the Hashing Tool in your preferred folder for easy retrieval

Note: You only need to download the Hashing Tool once. Just re-open the application from the folder you saved it in next time you need it.

The inventory must be formatted as a CSV or SD file prior to encryption. Please make sure that the file contains only one entry per structure, either in MOL form (SD file) or in SMILES strings (CSV file), as only one field can be selected for hashing. If there is structural information or proprietary information in any other column, the data will be left as is in the resulting CSV file and imported in SYNTHIA™ during the uploading process.

Note: Make sure there are no dots or symbols in the column headers, as this will generate an error when the file is uploaded to SYNTHIA™.

• Open the encryption tool (secure_compounds_gui_windows)

• Select ‘Browse’, next to ‘Directory of file with compounds’
• Pick your inventory file, and select the corresponding file type in the drop down menu under the file name

• Click ‘Choose column’ to open a drop-down menu of all your file headers; pick the one containing the structures as SMILES strings or in MOL format

• Click ‘Browse’, next to ‘Name of output file’, to select a new name and location for the hashed file

• Click ‘Run’ to start the hashing process. A pop-up window will confirm when hashing is completed

• Your file is ready to be uploaded to SYNTHIA™

File before hashing:

File after hashing:

Note: SYNTHIA™ may not support a CSV file after it is modified in an external software, such as Excel.