Pdb2pqr

Latest version: v3.7.1

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3.5.0

Fixes
=====

* Addressed problem where critical failures are missed in testing (262). This doesn't represent a change to the (documented) API but will change functionality for external code that isn't ready to handle the raised error.
* Fixed calculation of non-integer charge (264).
* Fixed problem with missing RNA phosphate oxygens (267).
* Fixed problem with non-optimal hydrogen bond orientation for non-bonded atoms; mainly affects water orientation. (9).

Changes
=======

* Supressed excessive "Tetrahedral hydrogen reconstruction not available for nucleic acids" warnings (253).
* Increased verbosity of output (warnings and information) for missing and reconstructed atoms.
* Standardized testing and output for troubleshooting with non-integer residue charges.
* Added ``HG1`` as alternate name for serine hydroxyl hydrogen (214).
* Removed non-functional command line version of ``psize`` (181).
* Provided clearer error messages for unsupported MOL2 bond types (178).
* Added ``--run-long`` option to tests and cleaned up test warning messages.
* Updated list of visualization tools to include [NGL Viewer](http://nglviewer.org/ngl/) (#38).
* Updated documentation to warn users against using more than one ligand in calculations (23).

3.4.1

Fixes
=====

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

3.4.0

Fixes
=====

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

3.3.3

Fixes
=====

* Fix bug for calculating grid lengths (254)

3.3.2

Fixes
-----

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

3.3.1

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).

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