schrodinger.infra.structure module¶
- exception schrodinger.infra.structure.PyStructureReaderException(exc)¶
Bases:
Exception- __init__(exc)¶
- isEOF()¶
- exception schrodinger.infra.structure.MmctSerializerException¶
Bases:
RuntimeError
- class schrodinger.infra.structure.FileFormat¶
Bases:
object- MAESTRO = 0¶
- PDB = 1¶
- MOL2 = 4¶
- SD = 3¶
- CIF = 2¶
- XYZ = 5¶
- class schrodinger.infra.structure.TextBlockReader¶
Bases:
structure._TextBlockReader
- class schrodinger.infra.structure.TextBlockWriter¶
Bases:
structure._TextBlockWriter
- class schrodinger.infra.structure.FileSplitStrategy¶
Bases:
object- FileSize = 0¶
- StructureCount = 1¶
- class schrodinger.infra.structure.WorkflowMenuMaestroWriter¶
Bases:
structure._WorkflowMenuMaestroWriter
- class schrodinger.infra.structure.WorkflowType¶
Bases:
object- NONE = 0¶
- PER_STRUCTURE = 1¶
- POSE_VIEWER = 2¶
- PROTEIN_DOCKING_POSE = 3¶
- PHASE_COMMON_PH4 = 4¶
- ANTIBODY_MODEL = 5¶
- AUTOTS_ANALYSIS = 6¶
- JAG_GEOPT = 7¶
- JAG_MACRO_PKA_RESULTS = 8¶
- JAG_SCAN = 9¶
- JAG_SPECTRUM_PLOT = 10¶
- HYDROKINETIC_RATING = 11¶
- MS_TG = 12¶
- MS_OPTOELECTRONICS = 13¶
- MS_PREPARE_FOR_MD = 14¶
- MS_DISORDERED_SYSTEM = 15¶
- MS_POLYMER_BUILDER = 16¶
- MS_STRESS_STRAIN = 17¶
- MS_PENETRANT_LOADING = 18¶
- MS_ELASTIC_CONSTANTS = 19¶
- MS_DIFFUSION_COEFFICIENT = 20¶
- MS_VISCOSITY = 21¶
- MS_AMORPHOUS_DIELECTRIC = 22¶
- MS_POWDER_DIFFRACTION_PATTERN = 23¶
- MS_SIMULATION_PROFILE = 24¶
- MS_POLYMER_CHAIN_ANALYSIS = 25¶
- MS_KMC_CHARGE_MOBILITY = 26¶
- MS_ADSORPTION_ENERGY = 27¶
- MS_MORPHOLOGY = 28¶
- MS_GENETIC_OPTIMIZATION = 29¶
- MS_POLYMER_CROSSLINK = 30¶
- MS_CG_FF_ASSIGNMENT = 31¶
- MS_SURFACES_INTERFACES = 32¶
- MS_BANDSHAPE = 33¶
- MS_DISORDERED_NO_SYSTEM = 34¶
- MS_KMC_CHARGE_HOPPING = 35¶
- MS_ORDER_PARAMETER = 36¶
- MS_STRUCTURE_FACTOR = 37¶
- MS_SURFACTANT_TILT = 38¶
- MS_UNCERTIANTY_QUANTIFICATION = 39¶
- MS_FREE_VOLUME = 40¶
- MS_ELECTROLYTE_ANALYSIS = 41¶
- MS_CLUSTER_ANALYSIS = 42¶
- MS_BAND_STRUCTURE = 43¶
- MS_DENSITY_OF_STATES = 44¶
- MS_PROJECTED_DENSITY_OF_STATES = 45¶
- MS_PHONON_DENSITY_OF_STATES = 46¶
- MS_PHONON_DISPERSION = 47¶
- MS_ESM_DENSITY_POTENTIAL = 48¶
- MS_DIELECTRIC_FUNCTION = 49¶
- MS_EQUATION_OF_STATE = 50¶
- MS_CONVERGENCE_TESTS = 51¶
- RESIDUE_SCANNING = 52¶
- MS_EXCITED_STATE_ANALYSIS = 53¶
- MS_SURFACE_TENSION = 54¶
- MS_TORSION_PROFILE_ANALYSIS = 55¶
- MS_BOND_DISSOCIATION = 56¶
- MS_MD_BUILDERS_MAE = 57¶
- MS_MD_BUILDERS_CMS = 58¶
- PRIME_HOMOLOGY = 59¶
- MS_TRAJECTORY_ESP_ANALYSIS = 60¶
- MS_EVAPORATION_ANALYSIS = 61¶
- MS_VISCOSITY_DIFFUSION = 62¶
- MS_MD_TRAJ_ANALYSIS = 63¶
- MS_CG_FF_BUILDER = 64¶
- MS_DROPLET_CONTACT = 65¶
- MS_MICROKINETICS = 66¶
- MS_ELECTROPORATION = 67¶
- MS_TRANSITION_MOMENT_ORDER = 68¶
- MS_SOLVATION_BUILDER = 69¶
- MS_THIN_PLANE_SHEAR = 70¶
- MS_SOLID_ELECTOLYTE_INTERPHASE = 71¶
- MS_NANOREACTOR = 72¶
- MS_TST_RATE_VIEWER = 73¶
- MS_THERMAL_CONDUCTIVITY = 74¶
- MS_MECP_VIEWER = 75¶