from icolos.core.step_dispatch.dispatcher import StepDispatcher
from icolos.core.workflow_steps.autodockvina.docking import StepAutoDockVina
from icolos.core.workflow_steps.autodockvina.target_preparation import (
StepAutoDockVinaTargetPreparation,
)
from icolos.core.workflow_steps.calculation.jazzy import StepJazzy
from icolos.core.workflow_steps.calculation.kallisto import StepKallisto
from icolos.core.workflow_steps.calculation.lomap import StepLomap
from icolos.core.workflow_steps.ccdc.docking import StepGold
from icolos.core.workflow_steps.calculation.esp_sim import StepEspSim
from icolos.core.workflow_steps.calculation.feature_counter import StepFeatureCounter
from icolos.core.workflow_steps.gromacs.do_dssp import StepGMXDoDSSP
from icolos.core.workflow_steps.gromacs.mmpbsa import StepGMXmmpbsa
from icolos.core.workflow_steps.fpocket.mdpocket import StepMDpocket
from icolos.core.workflow_steps.gromacs.trajcat import StepGMXTrjcat
from icolos.core.workflow_steps.io.data_manipulation import StepDataManipulation
from icolos.core.workflow_steps.schrodinger.fep_absolute import (
StepSchrodingerAbsoluteFEP,
)
from icolos.core.workflow_steps.schrodinger.fep_analysis import StepFepPlusAnalysis
from icolos.core.workflow_steps.schrodinger.protein_interaction import (
StepProteinInteraction,
)
from icolos.core.workflow_steps.structure_prediction.pdb_fixer import StepPdbFixer
from icolos.core.workflow_steps.gromacs import *
from icolos.core.workflow_steps.calculation.boltzmann_weighting import (
StepBoltzmannWeighting,
)
from icolos.core.workflow_steps.calculation.rmsd import StepRMSD
from icolos.core.workflow_steps.schrodinger import *
from icolos.core.workflow_steps.calculation.cosmo import StepCosmo
from icolos.core.workflow_steps.calculation.turbomole import StepTurbomole
from icolos.core.workflow_steps.confgen.crest import StepCREST
from icolos.core.workflow_steps.pmx import *
from icolos.core.workflow_steps.confgen.omega import StepOmega
from icolos.core.workflow_steps.confgen.xtb import StepXTB
from icolos.core.workflow_steps.io.embedder import StepEmbedding
from icolos.core.workflow_steps.io.initialize_compound import StepInitializeCompound
from icolos.core.workflow_steps.prediction.predictor import StepPredictor
from icolos.core.workflow_steps.prediction.model_building import StepModelBuilder
from icolos.core.workflow_steps.calculation.clustering import StepClustering
from icolos.core.workflow_steps.calculation.rms_filter import StepRMSFilter
from icolos.core.workflow_steps.calculation.panther import StepPanther
from icolos.core.workflow_steps.calculation.shaep import StepShaep
from icolos.core.workflow_steps.structure_prediction.peptide_embedder import (
StepPeptideEmbedder,
)
from icolos.core.workflow_steps.active_learning.prospective_reinvent import (
StepProspectiveREINVENT,
)
from icolos.core.workflow_steps.structure_prediction.dssp import StepDSSP
from icolos.utils.enums.step_enums import StepBaseEnum
_SBE = StepBaseEnum
[docs]class StepInitializationEnum:
STEP_INIT_DICT = {
_SBE.STEP_CREST: StepCREST,
_SBE.STEP_OMEGA: StepOmega,
_SBE.STEP_XTB: StepXTB,
_SBE.STEP_MACROMODEL: StepMacromodel,
_SBE.STEP_TURBOMOLE: StepTurbomole,
_SBE.STEP_COSMO: StepCosmo,
_SBE.STEP_INITIALIZATION: StepInitializeCompound,
_SBE.STEP_EMBEDDING: StepEmbedding,
_SBE.STEP_PREDICTION: StepPredictor,
_SBE.STEP_MODEL_BUILDING: StepModelBuilder,
_SBE.STEP_BOLTZMANN_WEIGHTING: StepBoltzmannWeighting,
_SBE.STEP_PRIME: StepPrime,
_SBE.STEP_DESMOND: StepDesmondExec,
_SBE.STEP_DESMOND_SETUP: StepDesmondSetup,
_SBE.STEP_CLUSTERING: StepClustering,
_SBE.STEP_RMSFILTER: StepRMSFilter,
_SBE.STEP_PANTHER: StepPanther,
_SBE.STEP_KALLISTO: StepKallisto,
_SBE.STEP_JAZZY: StepJazzy,
_SBE.STEP_SHAEP: StepShaep,
_SBE.STEP_PDB2GMX: StepGMXPdb2gmx,
_SBE.STEP_EDITCONF: StepGMXEditConf,
_SBE.STEP_SOLVATE: StepGMXSolvate,
_SBE.STEP_GENION: StepGMXGenion,
_SBE.STEP_GROMPP: StepGMXGrompp,
_SBE.STEP_MDRUN: StepGMXMDrun,
_SBE.STEP_TRJCONV: StepGMXTrjconv,
_SBE.STEP_TRJCAT: StepGMXTrjcat,
_SBE.STEP_CLUSTER: StepGMXCluster,
_SBE.STEP_DO_DSSP: StepGMXDoDSSP,
_SBE.STEP_GMX_RMSD: StepGMXrmsd,
_SBE.STEP_LIGPREP: StepLigprep,
_SBE.STEP_GLIDE: StepGlide,
_SBE.STEP_FEP_PLUS_SETUP: StepFepPlusSetup,
_SBE.STEP_FEP_PLUS_EXEC: StepFepPlusExec,
_SBE.STEP_FEP_ABSOLUTE: StepSchrodingerAbsoluteFEP,
_SBE.STEP_FEP_PLUS_ANALYSIS: StepFepPlusAnalysis,
_SBE.STEP_PREPWIZARD: StepPrepwizard,
_SBE.STEP_RESIDUE_SCANNING: StepResidueScanning,
_SBE.STEP_MDPOCKET: StepMDpocket,
_SBE.STEP_PEPTIDE_EMBEDDER: StepPeptideEmbedder,
_SBE.STEP_PDB_FIXER: StepPdbFixer,
_SBE.STEP_GMX_MMPBSA: StepGMXmmpbsa,
_SBE.STEP_TS_CLUSTER: StepClusterTS,
_SBE.STEP_DSSP: StepDSSP,
_SBE.STEP_RMSD: StepRMSD,
_SBE.STEP_DATA_MANIPULATION: StepDataManipulation,
_SBE.STEP_PMX_ASSEMBLE_SYSTEMS: StepPMXAssembleSystems,
_SBE.STEP_PMX_ATOMMAPPING: StepPMXatomMapping,
_SBE.STEP_PMX_ABFE_SETUP: StepPMXabfe,
_SBE.STEP_PMX_DOUBLEBOX: StepPMXdoublebox,
_SBE.STEP_PMX_LIGANDHYBRID: StepPMXligandHybrid,
_SBE.STEP_PMX_BOX_WATER_IONS: StepPMXBoxWaterIons,
_SBE.STEP_PMX_SETUP: StepPMXSetup,
_SBE.STEP_PMX_PREPARE_TRANSITIONS: StepPMXPrepareTransitions,
_SBE.STEP_PMX_PREPARE_SIMULATIONS: StepPMXPrepareSimulations,
_SBE.STEP_PMX_RUN_ANALYSIS: StepPMXRunAnalysis,
_SBE.STEP_PMX_MUTATE: StepPMXmutate,
_SBE.STEP_PMX_GENTOP: StepPMXgentop,
_SBE.STEP_PMX_GENLIB: StepPMXgenlib,
_SBE.STEP_FEATURE_COUNTER: StepFeatureCounter,
_SBE.STEP_AUTODOCKVINA_DOCKING: StepAutoDockVina,
_SBE.STEP_AUTODOCKVINA_TARGET_PREPARATION: StepAutoDockVinaTargetPreparation,
_SBE.STEP_GOLD_DOCKING: StepGold,
_SBE.STEP_PMX_RUN_SIMULATIONS: StepPMXRunSimulations,
_SBE.STEP_DISPATCHER: StepDispatcher,
_SBE.STEP_ESP_SIM: StepEspSim,
_SBE.STEP_LOMAP: StepLomap,
_SBE.STEP_PROSPECTIVE_REINVENT: StepProspectiveREINVENT,
_SBE.STEP_PROTEIN_INTERACTIONS: StepProteinInteraction,
}