Therefore, all automatically detected deviations where additionally confirmed by visual comparison to the graphical molecular representations of the respective tools.
The Avogadro application uses OpenGL to render molecular representations to the screen interactively.
The molecular representation of the gasoline is obtained using a lumping scheme from the detailed composition of a commercial gasoline.
Pharmacophore-based fingerprints are a type of flexible molecular representation because the definition of the pharmacophore and the shape of the bin can vary, resulting in different levels of fuzziness.
To deal with inconsistent molecular representations, we normalize the gene representations into a unified gene ID.
Inconsistent molecular representations significantly lower the effectiveness of pathway information retrieval.
Molecular representations showing structures at the end of the minimisation of the structures were produced by using PyMOL.
Also, it is assumed that the multivariate molecular representation of the set of compounds reveals these analogies, i.e. physical and chemical properties of a chemical substance can be computed from its molecular structure, encoded in a numerical form with the aid of various descriptors.
There is still a gap between the molecular representations of disease-related processes and the clinical disease.
Ultimately, this implies the independence of V∞ on Qp and Qe and the fact that the contributions to the free energy from the matrix elements in eq 12.9 do not depend on the continuum or molecular representation of the solvent and related effective Hamiltonian used (see below) to compute the free energy.
