structaccess: batch access to molecular data

Access functions for molecular aggregates

class AtomBlob

Bases: builtins.object

AtomBlob documentation

coords

numpy Nx3 array of atom coordinates

element_names

list of element names

element_numbers

numpy array of element numbers

names

list of atom names

residues

ResBlob

class ResBlob

Bases: builtins.object

ResBlob documentation

chain_ids

list of chain IDs

names

list of residue names

numbers

numpy array of residue sequence numbers

class StructBlob

Bases: builtins.object

StructBlob documentation

atoms

AtomBlob

atoms_bonds

2-tuple of (AtomBlob, numpy Nx2 array of atom indices)

residues

ResBlob

structures

list of one-structure-model StructBlobs