Merge pull request #74 from openforcefield/hydrogen_radii

Add hydroxyl hydrogen radii, remove generics, update for 1.0.7 release

README.md

@@ -66,14 +66,16 @@ Please see the smarty issue tracker for details.
 - [Version 1.0.4](http://doi.org/10.5281/zenodo.348165): Bug fixes --  #11: Fix the parm@Frosst-derived C-OS bond length so it does not also match (and thus override) C-OH, switching from SMIRKS of `[#6X3:1](=[#8X1])-[#8X2:2]` to `[#6X3:1](=[#8X1])-[#8X2H0:2]`, which avoids overriding `[#6X3:1]-[#8X2H1:2]`. And then add back in a generic which should have been present (#15, fixing a bug introduced by #11)
 - [Version 1.0.5](http://doi.org/10.5281/zenodo.495249): Substantially improved coverage of chemical space via more general generics as well as a variety of new parameters introduced via generalization/estimation from other force fields such as GAFF/GAFF2. This release, this version covers an internal set of molecules from DrugBank filtered to remove metal atoms and to contain only compounds with less than 200 heavy atoms. Full documentation of changes is available [here](https://github.com/openforcefield/smarty/pull/232).
 - [Version 1.0.6](https://doi.org/10.5281/zenodo.1093346): Added monovalent ion parameters (Joung/Cheatham) for TIP3P as default. Added angle parameters for cyclobutyl groups. Replaced `R` decorators with `x` to guarantee compatibility between OpenEye toolkits and RDKit SMIRKS parsing.
+- Version 1.0.7: Add hydroxyl hydrogen radii (as per SMIRNOFF initial paper); remove generics with pure wildcards (not even elemental types).
 
 **Not yet in a version**:
 
+
 ## Contributors
 
-Contributors to the relevant ffxml file include:
+Contributors to the relevant .offxml file include:
 - Christopher I. Bayly (OpenEye Software/UC Irvine)
 - Caitlin C. Bannan (UC Irvine)
 - David L. Mobley (UC Irvine)
 
-Special thanks go to John D. Chodera (MSKCC) for his initial implementation of `smarty.forcefield`.
+Special thanks go to John D. Chodera (MSKCC) for his initial implementation of `smarty.forcefield`, which later migrated to `openforcefield` and the SMIRNOFF format.

setup.py

@@ -1,5 +1,5 @@
 """
-Setup script to install the smirnoff99Frosst.ffxml as a python package
+Setup script to install the smirnoff99Frosst.offxml as a python package
 """
 
 import sys,os
@@ -26,7 +26,7 @@ def find_package_data(data_root, package_root):
 
 setup(
     name                 = 'smirnoff99frosst',
-    version              = '1.0.6',
+    version              = '1.0.7',
     description          = 'SMIRNOFF Forcefield parameters',
     long_description     = descr,
     url                  = 'https://github.com/openforcefield/smirnoff99Frosst',