schrodinger.infra.structure module

class schrodinger.infra.structure.FileFormat(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)

Bases: enum.Enum

MAESTRO = 0
PDB = 1
CIF = 2
SD = 3
MMCIF = 4
MOL2 = 5
XYZ = 6
FASTA = 7
SMILES = 8
class schrodinger.infra.structure.WriteMode(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)

Bases: enum.Enum

APPEND = 0
OVERWRITE = 1
class schrodinger.infra.structure.SuperImposeBy(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)

Bases: enum.Enum

ATOMS = 1
MOLECULES = 1
STRUCTURE = 2
ENTRIES = 3
exception schrodinger.infra.structure.PyStructureReaderException(exc)

Bases: Exception

__init__(exc)
isEOF()
exception schrodinger.infra.structure.MmctSerializerException

Bases: RuntimeError

class schrodinger.infra.structure.FileSplitStrategy

Bases: object

FileSize = 0
StructureCount = 1
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_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_OPTO_FILM_PROPS = 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
WSCORE_GROUP_DATA = 76
FEP_PLUS = 77
MS_QE_NMR = 78