moleculekit.tools.preparation_customres module

class moleculekit.tools.preparation_customres.CustomNucleicResidue(atoms, ref)

Bases: Nucleic

Custom nucleic-acid residue class - the na counterpart of CustomResidue. pdb2pqr resolves a residue to amino vs nucleic by looking its name up in pdb2pqr.aa then pdb2pqr.na; registering a modified nucleotide (5MC, …) here routes it through the nucleic path.

letter_code()

Default letter code for residue.

Returns:

letter code for residue

Return type:

str

set_state()

Adds the termini for all inherited objects.

class moleculekit.tools.preparation_customres.CustomResidue(atoms, ref)

Bases: Amino

Custom residue class. Hack for pdb2pqr which requires one class per residue in pdb2pqr.aa module

letter_code()

Default letter code for residue.

Returns:

letter code for residue

Return type:

str