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openforcefield / smirnoff99Frosst

A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
Creative Commons Attribution 4.0 International
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replace 'R' with 'x' #57

Closed bannanc closed 7 years ago

bannanc commented 7 years ago

As discussed in issue #54 I've replaced 'R' with 'x' and tested that no change to molecule typing occurred.

For testing see /Users/bannanc/gitHub/openforcefield/utilities/convert_frosst/check_different_smirnoffs.ipynb in openforcefield PR #40

davidlmobley commented 7 years ago

For the record (as per discussion elsewhere), R has the same behavior with OpenEye toolkits but results in different behavior with RDKit, whereas x yields the same behavior across both toolkits.