All data records stored in the OCHEM database can be easily modi= fied, filtered, searched and eventually grouped and organized for further c= onvenient work.
Data modification can be done in two ways: by either editing a single re= cord separately or by using the batch editing tool to work with multiple re= cords simultaneously. In the editor window, the user can change all fields = of a record: measured property, article information, structure and conditio= ns. Batch editing is useful to correct systematic errors that might have oc= curred during batch upload, e.g., wrong units or missing conditions of expe= riment.
Every browser of the OCHEM, e.g., molecules, articles, properties, etc.,= has a panel for data filtering. Filters are used to focus on a certain sub= set of the data, e.g., a set of certain properties, a set of specific organ= isms or conditions, etc. Records can be filtered by literature source (arti= cle or book where the data has been published), physicochemical property or= experimental condition and structural information, e.g., molecule name or = InChI key as well as by molecular sub-fragments. Comprehensive filter optio= ns to find duplicates, errors or non-validated entries are available.
The OCHEM supports relational filtering: for a given record, the user ca= n find other records with the same structure (preserving or ignoring stereo= chemistry) or the records that have been modified at approximately the same= time as this record.
Data can also be filtered by tags, i.e., labels assigned to molecules or= properties. A desired set of tags, referred to as an =E2=80=9Carea of inte= rest=E2=80=9D, restricts all the displayed information (experimental measur= ements, publications, properties and compounds) to the selected tags.
By applying various filters, a user can specify and select records of in= terest that can be stored separately in sets called baskets. A typ= ical use of a basket is to assign both training and validation sets for mod= eling. The content of a basket can be browsed and modified from the compoun= d properties browser or from the basket browser.