Get expected hydrogens

Retrieving the expected hydrogen atom names for an amino acid under given chemical conditions.

The function molsysmt.element.group.amino_acid.get_expected_hydrogens() computes expected hydrogen atoms accounting for pH, protonation states, and terminal positioning.

Added in version 1.0.0.

API documentation

Follow this link for a detailed description of the input arguments, raised errors, and returned objects of this function: molsysmt.element.group.amino_acid.get_expected_hydrogens().

Basic usage

Let’s query the expected hydrogens for alanine:

import molsysmt as msm

h_atoms = msm.element.group.amino_acid.get_expected_hydrogens('ALA')
print('ALA expected hydrogens at pH 7.4:', h_atoms)

ALA expected hydrogens at pH 7.4: ['H', 'HA', 'HB1', 'HB2', 'HB3']

See also

Related Tools & References

• Get expected heavy atoms: Get expected heavy atoms with molsysmt.element.group.amino_acid.get_expected_heavy_atoms().

• Get group db: Inspect chemical database record with molsysmt.element.group.amino_acid.get_group_db().