template.inp

[SET:ORIGINAL_LIGANDS]
    VARCLASS   Structures
    FILES   INPUT_SMILES,

[STAGE:LIGPREP]
    STAGECLASS   ligprep.LigPrepStage
    INPUTS   ORIGINAL_LIGANDS,
    OUTPUTS   LIGPREP_OUT,
    RECOMBINE   YES
    RETITLE   YES
    MIXLIGS   YES
    SKIP_BAD_LIGANDS   YES
    UNIQUEFIELD   s_m_title
    OUTCOMPOUNDFIELD   s_m_title
    USE_EPIK   YES
    METAL_BINDING   NO
    PH   7.0
    PHT   2.0
    NRINGCONFS   1
    COMBINEOUTS   NO
    STEREO_SOURCE   parities
    NUM_STEREOISOMERS   32
    REGULARIZE   NO

[STAGE:POSTLIGPREP]
    STAGECLASS   ligprep.PostLigPrepStage
    INPUTS   LIGPREP_OUT,
    OUTPUTS   POSTLIGPREP_OUT,
    UNIQUEFIELD   s_m_title
    OUTVARIANTFIELD   s_phase_variant
    PRESERVE_NJOBS   YES
    LIMIT_STEREOISOMERS   YES
    MAXSTEREO   4
    REMOVE_PENALIZED_STATES   YES

[STAGE:MANAGE]
    STAGECLASS   phase.DBManageStage
    INPUTS   POSTLIGPREP_OUT,
    OUTPUTS   DATABASE,
    DATABASE   PHASE_DB
    NEW   YES
    MULTIPLE_CONFS   NO
    CONSIDER_STEREO   NO
    GENERATE_PROPS   NO
    CREATE_SUBSET   NO
    SKIP_DUPLICATES   NO

[STAGE:CONFSITES]
    STAGECLASS   phase.DBConfSitesStage
    INPUTS   DATABASE,
    CONFS   auto
    MAX_CONFS   1
    GENERATE_PROPS   YES

[USEROUTS]
    USEROUTS   DATABASE,