schrodinger.application.jaguar.esol_validation module

Esol keywords input validation and specialized Exceptions

schrodinger.application.jaguar.esol_validation.validate_pkas(sts, inp)

Check that all input structures have ESOL_PKA property if needed. For conformer sets, at least one structure must have it, and all must be the same value

schrodinger.application.jaguar.esol_validation.validate_structures(inp)

inp is a WorkflowInput subclass