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Merge pull request #69 from openforcefield/bannanc
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very minor typo in README
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bannanc authored Dec 5, 2017
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Expand Up @@ -65,7 +65,7 @@ Please see the smarty issue tracker for details.
- [Version 1.0.3](http://dx.doi.org/10.5281/zenodo.161616): Bug fixes -- adding one omitted bond length, fixing four torsional smirks patterns, and adding one missing torsional term as detailed in [smarty issue 164](https://github.com/openforcefield/smarty/pull/164)
- [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](): Added monovalent ion parameters (Joung/Cheatham) for TIP3P as default. Added angle parameters for cyclobutyl groups. Replaced `R` decorators with `x` to gaurentee compatibility between OpenEye toolkits and RDKit SMIRKS parsing.
- [Version 1.0.6](): 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.

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