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Left: a selected list for molecules and samples with annotations for additional information.

Besides molecules and samples, reactions belong to the main elements that can be generated and managed with the ELN.

The non-experienced ELN users need more time to become familiar with digital reporting in general, as they e.g. need to understand the logic of e.g. the differentiation between molecules and samples and its use within the ELN.

The internal structure of the ELN follows strict rules for the creation of new elements which results in a differentiated database model having distinct tables for molecules and samples (see Fig. 4 and database relations in the Additional file 1).

While such a clear differentiation between molecules and samples is not reflected in most of the other chemistry ELNs, this is a central point in the development of the Chemotion ELN.

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The information on the presence of the requested structure in the NCBI database is summarized in the molecule and sample lists (Fig. 7).

information for a detailed definition of the properties (Fig. 5, left), Fig. 5 Left: detailed view of a properties tab including information of molecule and sample properties.

The automatically provided data, as well as the input given by the user, are organized in three main tabbed panels which consist of 1. information for a detailed definition of the properties (Fig. 5, left), Fig. 5 Left: detailed view of a properties tab including information of molecule and sample properties.

PyBioMed is a feature-rich and highly customized python library used for the characterization of various complex chemical and biological molecules and interaction samples.

Moreover, its suitability for biomolecular simulations is evaluated using small spheres of water, hydration properties of small biological molecules, and configurational sampling of β-hairpin pentapeptide YPGDV.

In this work, we use experimental population-level data to parameterize the range of feasible kinetic rate constants and copy numbers of specific molecules, and then sample uniformly around the mid-point of the range to generate cellular microstates.

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