OCHEM allows to combine experimental records into reusable sets. Such sets of records are referred to a= s baskets. Baskets have names and user can virtually have = as many baskets as required. Baskets are typically used as training or vali= dation sets for the development of QS= AR models.
OCHEM supports training models that use other models' outputs as inputs =
(along with other molecular descriptors). Such models are referred to as
An obligatory condition is a condition of an experiment that is required= to be provided for a particular property.
For example:
OCHEM users themselves define which conditions are obligatory for the pr= operties they have created.
In a series of records with the same molecular structure, property and v= alue but from different publications, the primary record is a record from t= he earliest publication. If a record corresponds to a unique measurement, t= hen it is always primary.
A record in the OCHEM database is the experimental measurement, defined = by
Optionally, a record can include: