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openforcefield / smarty

Chemical perception tree automated exploration tool.
http://openforcefield.org
MIT License
19 stars 8 forks source link

MiniDrugBank with 3D coordinates #224

Closed bannanc closed 7 years ago

bannanc commented 7 years ago

Addressing issue #223 I added 3D coordinates to the MiniDrugBank molecule set.

bannanc commented 7 years ago

@davidlmobley - could you merge this?

I changed the method to get SMILES and both problems in issue #223 are fixed now. SMIRKY is running fine on MiniDrugBank

davidlmobley commented 7 years ago

Thanks, @bannanc .