moleculekit.tools.atomtyper module#

moleculekit.tools.atomtyper.getPDBQTAtomType(atype, aidx, mol, aromaticNitrogen=False)#

moleculekit.tools.atomtyper.getPDBQTAtomTypesAndCharges(mol, aromaticNitrogen=False, validitychecks=True)#

moleculekit.tools.atomtyper.parallel(func, listobj, n_cpus=-1, *args)#

moleculekit.tools.atomtyper.prepareProteinForAtomtyping(mol, guessBonds=True, protonate=True, pH=7.4, segment=True, verbose=True)#

Prepares a Molecule object for atom typing.

Parameters:

mol (Molecule object) – The protein to prepare
guessBonds (bool) – Drops the bonds in the molecule and guesses them from scratch
protonate (bool) – Protonates the protein for the given pH and optimizes hydrogen networks
pH (float) – The pH for protonation
segment (bool) – Automatically guesses the segments of a protein by using the guessed bonds
verbose (bool) – Set to False to turn of the printing

Returns:

mol – The prepared Molecule

Return type:

Molecule object