This protocol will remove salt fragments from a database .sd file, and merge multiple molecular data records of identical molecules into a single data record. Molecules are identified as identical based on their Canonical_Smiles. The Code names of the duplicate molecules and the names of the removed salts will be saved in the property field of the representative molecule in the output SD file.
NOTE: the salt fragments are identified using the default Scitegic salt query parameter. The salt fragments are listed in a file in the Scitegic Server installation: data/Salts/Scitegic/salts.sd
How to use:
(1) Download the attachment and unzip it. It consists of the protocol and a sample .sd file.
(2) Open Discovery Studio 2.0 client
(3) In the protocol explorer panel, right click at your
(4) Double click on the protocol to open its parameter explorer.
