Class DesmondTyper

Overrides: TyperBase.detect

Overrides: TyperBase.has_rule

Overrides: TyperBase.check_rule

Overrides: TyperBase.get_trait

STRING

Value:

{MATURE_REGULAR: "a mature model system created for regular molecular dynamics simulations", MATURE_FEP: "a mature model system created for FEP calculations", MATURE_AFEP: "a mature model system created for abs olute FEP calculations", RAW_REGULAR: "a raw geometry for regular mole cular dynamics simulations", RAW_FEP: "raw geometries created for FEP calculations", RAW_AFEP: "raw geometries created for absolute FEP calc ulations",}

RULE

Value:

{"mature_regular": [MATURE_REGULAR, MATURE_AFEP,], "mature_fep": [MATU RE_FEP, MATURE_AFEP,], "mature_afep": [MATURE_AFEP,], "mature": [MATUR E_REGULAR, MATURE_FEP, MATURE_AFEP,], "raw_regular": [RAW_REGULAR, RAW _AFEP,], "raw_fep": [RAW_FEP, RAW_AFEP,], "raw_afep": [RAW_AFEP,], "ra w": [RAW_REGULAR, RAW_FEP, RAW_AFEP,], "regular": [MATURE_REGULAR, MAT URE_AFEP, RAW_REGULAR, RAW_AFEP,], "fep": [MATURE_FEP, MATURE_AFEP, RA W_FEP, RAW_AFEP,], "afep": [MATURE_AFEP, RAW_AFEP,], "auto": [MATURE_R EGULAR, MATURE_FEP, MATURE_AFEP, RAW_REGULAR, RAW_FEP, RAW_AFEP,],}