schrodinger.application.jaguar.spectroscopy.constants module

Constants and Default values for spectroscopy.py in jaguar-src.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.jaguar.spectroscopy.constants.KEYWORDS

Bases: StrEnum

INPUT_MOLECULES = 'infile'

TEMPERATURE = 'temperature'

SOLVENT = 'solvent'

DEBUG = 'debug'

SKIP_CSEARCH = 'skip_csearch'

SKIP_CREFINE = 'skip_crefine'

SKIP_CELIM = 'skip_celim'

FORCEFIELD = 'forcefield'

CONF_SEARCH_METHOD = 'conf_search_method'

CONF_SEARCH_STEPS = 'conf_search_steps'

CONF_SEARCH_ACC = 'conf_search_acc'

OUTCONFS = 'outconfs'

MM_ENERGY_WINDOW = 'mm_energy_window'

QM_ENERGY_WINDOW = 'qm_energy_window'

MAX_ATOM_DEV = 'max_atom_dev'

MLFF_CONF_ENERGY = 'mlff_conf_energy'

MLFF_GEOPT = 'mlff_geopt'

MLFF_METHOD = 'mlff_method'

FINAL_DFT_GEOPT = 'final_dft_geopt'

IR = 'ir'

VCD = 'vcd'

UV_VIS = 'uv_vis'

ECD = 'ecd'

SPECTRA_NM_INTERVAL = 'spectra_nm_interval'

ECD_SKIP_THERMO = 'ecd_skip_thermo'

NMR = 'nmr'

CHEM_SHIFTS = 'chem_shifts'

SSC = 'ssc'

NOE = 'noe'

ONLY_AVERAGE_NMR = 'only_average_nmr'

NMR_FIELD = 'nmr_field'

COUPLING_THRESHOLD = 'coupling_threshold'

MAX_SUBGRAPH_SIZE = 'max_subgraph_size'

NMR_RESOLUTION_PPM = 'nmr_resolution_ppm'

NMR_TYPES = 'nmr_types'

NMR_DISTINCT_NUCLEI = 'nmr_distinct_nuclei'

COMPUTE_ALL_SSC = 'compute_all_ssc'

PEAK_HEIGHT_FACTOR = 'peak_height_factor'

OPTROT = 'optrot'

EXPERIMENTAL = 'experimental'

IGNORE_PROTONS_FOR_ASSIGNMENT = 'ignore_protons_for_assignment'

N_TRIALS = 'n_trials'

MC_SEARCH_TEMPERATURE = 'mc_search_temperature'

EXCLUDE_REGIONS = 'exclude_regions'

KEEP_ZERO_PPM_PEAK = 'keep_zero_ppm_peak'

THRESHOLD = 'threshold'

DISCRIMINATION = 'discrimination'

CHECK_FOR_ATROPISOMERS = 'check_for_atropisomers'

TARGET_DIHEDRAL = 'target_dihedral'

PES_METHOD = 'pes_method'

PES_BASIS = 'pes_basis'