Merge pull request #246 from Electrostatics/nathan/v3.3.0

Nathan/v3.3.0
Electrostatics · Nov 14, 2021 · 3696966 · 3696966
2 parents 4e731e0 + 377eeef
commit 3696966
Show file tree

Hide file tree

Showing 4 changed files with 21 additions and 16 deletions.
diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst
diff --git a/docs/source/releases.rst b/docs/source/releases.rst
@@ -2,6 +2,25 @@
 Release history
 ###############
 
+******************
+3.3.0 (2021-11-13)
+******************
+
+Fixes
+=====
+
+* Fix bug on multi-line error string output (`#241 <https://github.com/Electrostatics/pdb2pqr/pull/241>`_).
+* Close dangling file object (`#239 <https://github.com/Electrostatics/pdb2pqr/pull/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 <https://github.com/Electrostatics/pdb2pqr/pull/234>`_).
+* Fix typographical error that affects RNA loading (`#232 <https://github.com/Electrostatics/pdb2pqr/pull/232>`_).
+* Ensure that ``--version`` returns PDB2PQR version rather than PROPKA version (`#231 <https://github.com/Electrostatics/pdb2pqr/pull/231>`_).
+
+Changes
+=======
+
+* Allow users to disable protonation changes for some residues (`#238 <https://github.com/Electrostatics/pdb2pqr/pull/238>`_).
+* Return error code on critical error (`#227 <https://github.com/Electrostatics/pdb2pqr/pull/227>`_).
+
 ******************
 3.2.2 (2021-09-16)
 ******************

diff --git a/pdb2pqr/_version.py b/pdb2pqr/_version.py
@@ -5,4 +5,4 @@
 * we can import it in setup.py for the same reason
 * we can import it into your module
 """
-__version__ = "3.2.2"
+__version__ = "3.2.3"
diff --git a/setup.py b/setup.py
@@ -57,6 +57,7 @@
         "numpy",
         "propka >= 3.2",
         "requests",
+        "docutils < 0.18"
     ],
     url="http://www.poissonboltzmann.org",
     packages=find_packages(