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  • RDMC APIs
  • RDtools APIs
  • Credits
  • How to cite RDMC
  • Licence
  • GitHub

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  • rdmc.external
    • rdmc.external.rmg
    • rdmc.external.inpwriter
      • rdmc.external.inpwriter.gaussian
      • rdmc.external.inpwriter.qchem
      • rdmc.external.inpwriter.orca
      • rdmc.external.inpwriter.utils
    • rdmc.external.logparser
      • rdmc.external.logparser.base
      • rdmc.external.logparser.gaussian
      • rdmc.external.logparser.qchem
      • rdmc.external.logparser.orca
      • rdmc.external.logparser.utils
  • rdmc.mathlib
    • rdmc.mathlib.geom
    • rdmc.mathlib.curvefit
    • rdmc.mathlib.greedymin
  • rdmc.conformer_generation
    • Embedding Geometries
      • rdmc.conformer_generation.embedders
      • rdmc.conformer_generation.align
      • rdmc.conformer_generation.ts_guessers
    • Geometry Optimization
      • rdmc.conformer_generation.optimizers
      • rdmc.conformer_generation.ts_optimizers
    • Postprocessing
      • rdmc.conformer_generation.verifiers
      • rdmc.conformer_generation.ts_verifiers
      • rdmc.conformer_generation.pruners
      • rdmc.conformer_generation.solvation
    • Workflow
      • rdmc.conformer_generation.generators
      • rdmc.conformer_generation.ts_generators
      • rdmc.conformer_generation.metrics
      • rdmc.conformer_generation.sampler
    • Utils
  • rdmc.mol
  • rdmc.reaction
  • rdmc.conf
  • rdmc.forcefield
  • rdmc.utils
  • RDMC APIs
  • rdmc.conformer_generation
  • Workflow

Workflow#

  • rdmc.conformer_generation.generators
    • ConformerGenerator
    • StochasticConformerGenerator
  • rdmc.conformer_generation.ts_generators
    • TSConformerGenerator
  • rdmc.conformer_generation.metrics
    • SCGMetric
  • rdmc.conformer_generation.sampler
    • TorsionalSampler
    • get_energy()
    • get_separable_angle_list()
    • plot_heat_map()
    • preprocess_energies()

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