Update bond order perception and pre-generate residue templates

choderalab / openmoltools

An open set of tools for automating tasks relating to small molecules

MIT License

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Open zhang-ivy opened 6 years ago

zhang-ivy commented 6 years ago

Summary of changes:

Pass bond order from oemol to topology and back (if this is not possible, use antechamber to perceive bond order)
Update generateForcefieldFromMolecules for use in the Perses KinaseInhibitorTestSystem (see PR: https://github.com/choderalab/perses/pull/492)