Exact(12)
We consider the descriptors from each toolkit as a set whether there exist ones from other toolkits having the same names with them.
Should each toolkit use its own code, or work together on a common standard, or should it rely on the stereocentre perception of the InChI code?
Each toolkit has its representative implementation of fingerprints, for example, the FP2 fingerprints, FP3 fingerprints from Pybel and the RDK fingerprints from RDKit.
The APIs from each toolkit are divided into two main parts: the APIs for molecular descriptors and the APIs for fingerprints.
The main basis that we divide these molecular descriptors into 20 logical blocks is as follows: (a) the elaboration of molecular descriptors from Handbook of Molecular Descriptors [1]; (b) the definition of molecular descriptors from the source code of each toolkit; (c) the definition from the API documentation of each toolkit.
However, as a result of their independent development and history, each has functionality specific to itself and each toolkit supports different sets of file formats and forcefields, and can calculate different molecular fingerprints and molecular descriptors (Table 1).
Similar(48)
Two reviewers independently abstracted the following data from each source: toolkit format, toolkit topic (as specified by the toolkit authors), target audience(s) (e.g., doctors, nurses, etc)., toolkit content, evidence underlying toolkit content, KT goal of the toolkit, whether toolkit had been evaluated, evaluation approach, evaluation design, evaluation outcome.
Most toolkits relied on a combination of these sources and none of the toolkits specified the evidence base underlying each individual toolkit element; if they were supported by evidence, this was not made clear in the source.
In a similar way to the other scales of the DUNDRUM toolkit, each item is scored between '0' and '4', with each score tethered to a series of definitions in order to ensure reliability and accuracy of ratings.
In each country, the toolkit will be piloted by the researchers in two institutions that meet the inclusion criteria (ideally one hospital and one community based).
While each component of such toolkit may have a modest impact, multiple interventions may each reinforce the message of the other, together accomplishing broad-based, sustainable change (Rossiter et al. 2008).
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