biotite.structure.info

A subpackage for obtaining all kinds of chemical information about atoms and residues, including masses, radii, bonds, etc.

Most information is extracted from the Chemical Component Dictionary of the wwPDB.

Content

all_residues	Get a list of all residues/compound names in the PDB chemical components dictionary.
amino_acid_names	Get a tuple of amino acid three-letter codes according to the PDB Chemical Component Dictionary [#Westbrook2015]_.
bond_type	Get the BondType for two atoms of the same residue, based on the PDB chemical components dictionary.
bonds_in_residue	Get a dictionary containing all atoms inside a given residue that form a bond.
carbohydrate_names	Get a tuple of carbohydrate three-letter codes according to the PDB Chemical Component Dictionary [#Westbrook2015]_.
full_name	Get the full name of a residue/compound from the up to 3-letter residue name, based on the PDB chemical components dictionary.
link_type	Get the linking type of a residue/compound, based on the PDB chemical components dictionary.
mass	Calculate the mass for the given object.
nucleotide_names	Get a tuple of nucleotide three-letter codes according to the PDB Chemical Component Dictionary [#Westbrook2015]_.
residue	Get an atom array, representing the residue with the given name.
standardize_order	Get an index array for an input AtomArray or AtomArrayStack that reorders the atoms for each residue to obtain the standard RCSB PDB atom order.
vdw_radius_protor	Estimate the Van-der-Waals radius of an non-hydrogen atom, that includes the radius added by potential bonded hydrogen atoms.
vdw_radius_single	Get the Van-der-Waals radius of an atom from the given element.