Sentence examples for duplicate structures from inspiring English sources

Mixtures, chemicals missing structural information, and inorganic, organometallic, and duplicate structures were removed during curation (n = 374).

The duplicate structures were removed.

Remove duplicate structures by comparing CACTVS stereo hash codes [23].

Duplicate structures and their synonyms were joined based on the InChI identity of compounds.

Removal of any duplicate structures resulted in 244,143 unique molecular structures.

Duplicate structures were omitted, but optical isomers were retained in the data set.

To avoid duplicate structure predictions on a given protein, each workunit is initialized with a random number seed.

Note that duplicate structure types are used, as long as there is a significant change in site occupancy.

The ChEMBL database is a highly-curated set of non-duplicate structures which have passed through a normalisation pipeline before entry.

The structure generator does not produce duplicated structures but does not recognize possible tautomers which can produce the same InChIKeys.

In our latest study we proved the capabilities of CTI index for perception of duplicated structures in large structure collections [4].