Sentence examples for molecular structure representations from inspiring English sources

Figure 2 Standard molecular structure representations.

Like a SMILES notation, an InChI string is derived from a molecular structure representations.

These results raise the question of molecular structure representation - are Boolean fingerprints the best data representation?

Refinement in the molecular structure representation in the MCDL can be achieved by employing a set of supplemental stereochemistry descriptors.

The authors [44] contend that one of the critical determining factors for good prediction results depend on nature of molecular structure representation employed in the model development process.

The PubChem molecular structure representation has a larger alphabet of bond types than that which is in common use by most software, which can in principle be used to good effect, but in practice this is not necessarily the case.

The mathematical programming model presented here, which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for molecular structure representation and property estimation.

The poor results from the confirmatory bioassay experiments have led to a question of molecular structure data representation and this is an area for future work.

For a compact molecular fragment structure representation that addresses all the sketched requirements, Appendix A describes a set of nine rules that allow an ASCII string fragment structure line notation.

The IUPAC Strategy Roundtable meeting was called "Representations of Molecular Structure: Nomenclature and its Alternatives".

Since these early steps chemists have found need to create representations of molecular structure for many different applications.