Pdb2pqr

Fixes
=====

* Fix bug for incorrect assignment of ASN HD21 and HD22 (242)

Fixes
=====

* Fix bug for wrong pKas assigned to terminal residues (245).

Fixes
=====

* Fix bug for calculating grid lengths (254)

Fixes
-----

Fix bug for application of pKa predictions to proteins with more than 999 residues (250)

Fixes
=====

* Fix bug on multi-line error string output (241).
* Close dangling file object (239).
* Check for integer charge over entire molecule rather than individual residues. Some nucleic acid forcefields have fractional charges--that balance--at the terminii (234).
* Fix typographical error that affects RNA loading (232).
* Ensure that ``--version`` returns PDB2PQR version rather than PROPKA version (231).

Changes
=======

* Allow users to disable protonation changes for some residues (238).
* Return error code on critical error (227).

Additions

* Added documentation on how to contribute (183).

Fixes

* Fixed problematic `PotentialBond` sourcing (206).
* Fixed missing `HN` atom in `CYM` residue (197).
* Fixed assignment of elements in created atoms (195).
* Fixed double-letter element PDB parsing error (194).
* Fixed broken links in documentation (184).

Changes

* Improved documentation of constants in modules.
* Improved handling of improperly formatted PDB records that are not `HETATM` or `ATOM` (170, 210).
* Removed versioneer (209).
* Removed Pandas requirement (179)