Update kinase inhibitors with charged protomers and state penalty output files

choderalab / mcce-charges

generating ligand charges

1 stars 4 forks source link

Update kinase inhibitors with charged protomers and state penalty output files #18

Closed jchodera closed 8 years ago

jchodera commented 8 years ago

This adds AM1-BCC charged versions of a protomers (e.g. Bosutinib-epik-charged.mol2) and corresponding state penalty text files (e.g. Bosutinib-state-penalties.out) in the same manner as the HIS test peptides.