Changelog
Additions
- Added interface to some programs of the ViennaRNA software package
application.viennarna.RNAfoldApp
usesRNAfold
to predict the minimum
free energy secondary structure of an RNA sequenceapplication.viennarna.RNAplotApp
usesRNAplot
to calculate the
2D coordinates for base symbols in a secondary structure plot
- Added
structure.graphics.plot_nucleotide_secondary_structure()
for
visualization of an RNA secondary structure via Matplotlib- Internally uses
RNAplot
- Optional visualization of pseudoknots
- Internally uses
- Increased performance of
structure.find_connected()
- Increased performance of
structure.partial_charges()
- Added
structure.BondList.remove_bonds_to
- Added molecule-level atom selections
structure.get_molecule_indices()
,structure.get_molecule_masks()
and
structure.molecule_iter
select atoms belong to a single molecule, i.e.
atoms that are connected via bonds
- Added interface to NetworkX package
- Added
as_graph()
method tosequence.phylo.Tree
andstructure.BondList
for conversion into a NetworkXGraph
- The
find_rotatable_bonds()
function uses NetworkX to identify
rotatable bonds, i.e. single bonds that are not part of a cycle,
in structures with astructure.BondList()
- Added
Changes
- Add support for Python 3.9, remove support for Python 3.6
- Add
networkx
package as dependency structure.io.pdbx.set_structure()
does not convert the residue ID-1
to"."
anymore
Fixes
- Fixed missing check for string length of chain ID, residue name
and atom name when setting a structure in astructure.io.pdb.PDBFile
structure.io.pdbx.set_structure()
supports now atom IDs larger than
one million- Fixed
application.dssp.DsspApp
unable to work with multicharacter chain
identifiers (#264) - Fixed
application.muscle.MuscleApp
sometimes not finishing for long
alignments (#273) - Fixed the creation an AtomArray from atoms with optional annotations (#279)
- Fixed deletion of annotation arrays in `structure.AtomArray
- Fixed
structure.BondList
potentially ending in a broken state after
indexing it with an unordered index array structure.partial_charges()
uses bond order instead of number of bond
partners to calculate correct charges for atoms with positive or negative
formal charge