MiniDrugBank with no generics

openforcefield / smarty

Chemical perception tree automated exploration tool.

http://openforcefield.org

MIT License

19 stars 8 forks source link

MiniDrugBank with no generics #231

Closed bannanc closed 7 years ago

bannanc commented 7 years ago

This new set of MiniDrugBank molecules covers the same chemical space for smarty (same atomtypes). It no longer has molecules with generic parameters from the current version of smirff99Frosst.