Sentence examples for molecule were generated from inspiring English sources

The RECAP fragments and Scaffold Tree for each molecule were generated by using the sdfrag command in MOE [22].

For shape based screening of 5000 compounds a maximum of 1000 conformers per molecule were generated using the parameters set by Bostrom et al. [42].Then we ran vROCS using the Glide XP docked query for the generated dataset.

All possible conformers for each molecule were generated using LigPrep.

The molecular mass of the byproduct determined by LC-MS suggested that the molecule was generated from PABA and glucose with releasing a water molecule, generally known as a glycation product.

Structural constraints are also added to the problem to ensure a connected, stable molecule is generated.

After spontaneous 1,6-elimination, HPQ molecule was generated to emit fluorescence under the excitation light.

In this example, mirror images of a chiral molecule are generated with the user selecting which mirror plane to use.

The absolute configuration of each molecule was generated by Open Babel [27] and the duplicates were deleted according to InChIKey.

To obtain their 3-D atomic coordinates, we used the CORINA program [38] with which a stable conformation of each molecule was generated on the basis of the conformational parameters derived from the X-ray crystal structures of small molecules.

To overcome these difficulties the idea of the transformation enumeration approach is to start with one fully-grown molecule to which one applies all possible transformations such that all the structural isomers of the initial molecule are generated.

The source from which the reaction was extracted was examined to determine whether the chemical name identified in the heading text by OSCAR3 and from which the product CML molecule was generated agreed with that stated in the heading text.