Sentence examples for for explicit hydrogen from inspiring English sources

For explicit hydrogen atoms that are labelled by the InChI, Rules B and C should be followed.

Most standard formats for structure representation in chemical information, such as SMILES [11, 12] and connection table file formats [23 25] do not require the specification of explicit hydrogen atoms in a chemical structure or implicit hydrogen atom counts.

Clean and redraw the structures including aromatization and removal of explicit hydrogens and stereochemistry.

The steps involved in standardization are removal of water and salts, aromatization, neutralization of charges and addition of explicit hydrogens.

A selection was only possible for the set of SMARTS having no explicit hydrogen nodes and no recursive environments.

For the purpose of this analysis, all explicit hydrogen atoms of substances and compounds were converted to implicit hydrogen atom counts using the OEChem C++ toolkit [57] function OESuppressHydrogens with all Boolean parameters set to 'false'false

Due to the accuracy, ease of availability and ability to map all atoms as well as R groups, we chose RDT for atom mapping of Recon 3D reactions with implicit hydrogen atoms, DREAM for its ability to explicitly map hydrogen atoms and CLCA for its ability to map mass imbalanced reactions with explicit hydrogen atoms.

Therefore, explicit hydrogen atoms are automatically removed in Mordred.

The employed H-bond potential [26] requires explicit hydrogen atoms.

Substructures with explicit hydrogen nodes or recursive atom environments yield much higher run times.

To reproduce the values, the input molecule should not have explicit hydrogen atoms.