Seam YAML Transform Index

AnnotateEsol

Configuration

  • kwargs ? (Optional)

Usage

type: AnnotateEsol
input: ...
config:
  kwargs: kwargs

CalculateJaguarEnergy

Configuration

  • dftname string

  • basis string

  • optimize boolean

  • kwargs ? (Optional)

Usage

type: CalculateJaguarEnergy
input: ...
config:
  dftname: "dftname"
  basis: "basis"
  optimize: true|false
  kwargs: kwargs

ConfGenX

Configuration

  • kwargs ? (Optional)

Usage

type: ConfGenX
input: ...
config:
  kwargs: kwargs

CreateMolsFromSmiles

Configuration

  • elements Array[string]

Usage

type: CreateMolsFromSmiles
config:
  elements:
  - "element"
  - "element"
  - ...

CreateStructuresFromSmiles

Configuration

  • elements Array[string]

Usage

type: CreateStructuresFromSmiles
config:
  elements:
  - "element"
  - "element"
  - ...

EpikXWithProps

Configuration

  • kwargs ? (Optional)

Usage

type: EpikXWithProps
input: ...
config:
  kwargs: kwargs

ExtractFieldFromRow

Configuration

  • field_name string

Usage

type: ExtractFieldFromRow
input: ...
config:
  field_name: "field_name"

LigFilter

Configuration

  • kwargs ? (Optional)

Usage

type: LigFilter
input: ...
config:
  kwargs: kwargs

LigPrep

Configuration

  • kwargs ? (Optional)

Usage

type: LigPrep
input: ...
config:
  kwargs: kwargs

MacroModelConformerSearch

Configuration

  • kwargs ? (Optional)

Usage

type: MacroModelConformerSearch
input: ...
config:
  kwargs: kwargs

MacroModelMinimize

Configuration

  • kwargs ? (Optional)

Usage

type: MacroModelMinimize
input: ...
config:
  kwargs: kwargs

MolToSmiles

Configuration

  • label ? (Optional)

Usage

type: MolToSmiles
input: ...
config:
  label: label

MolToStructure

Configuration

  • label ? (Optional)

Usage

type: MolToStructure
input: ...
config:
  label: label

MultiPhaseConformerSearch

Configuration

  • kwargs ? (Optional)

Usage

type: MultiPhaseConformerSearch
input: ...
config:
  kwargs: kwargs

Neutralize

Configuration

  • kwargs ? (Optional)

Usage

type: Neutralize
input: ...
config:
  kwargs: kwargs

PrettyPrint

Configuration

  • expand boolean

Usage

type: PrettyPrint
input: ...
config:
  expand: true|false

ProtonateLigands

Configuration

  • kwargs ? (Optional)

Usage

type: ProtonateLigands
input: ...
config:
  kwargs: kwargs

ReadFileToStructures

Configuration

  • input_file string

Usage

type: ReadFileToStructures
config:
  input_file: "input_file"

ReadMolsFromFile

Configuration

  • input_file string

  • silent boolean

Usage

type: ReadMolsFromFile
config:
  input_file: "input_file"
  silent: true|false

RunEpikX

Configuration

  • kwargs ? (Optional)

Usage

type: RunEpikX
input: ...
config:
  kwargs: kwargs

SmilesToMol

Configuration

  • label ? (Optional)

Usage

type: SmilesToMol
input: ...
config:
  label: label

SmilesToStructure

Configuration

  • label ? (Optional)

Usage

type: SmilesToStructure
input: ...
config:
  label: label

StructureToMol

Configuration

  • label ? (Optional)

Usage

type: StructureToMol
input: ...
config:
  label: label

StructureToRow

Configuration

  • label ? (Optional)

Usage

type: StructureToRow
input: ...
config:
  label: label

StructureToSmiles

Configuration

  • label ? (Optional)

Usage

type: StructureToSmiles
input: ...
config:
  label: label

WrapInRow

Configuration

  • field_name string

Usage

type: WrapInRow
input: ...
config:
  field_name: "field_name"

WriteMolsToSmilesFile

Configuration

  • output_file string

Usage

type: WriteMolsToSmilesFile
input: ...
config:
  output_file: "output_file"

WriteStructures

Configuration

  • output_file string

Usage

type: WriteStructures
input: ...
config:
  output_file: "output_file"

glide.Dock

Configuration

  • kwargs ? (Optional)

Usage

type: glide.Dock
input: ...
config:
  kwargs: kwargs

ReadFromChembl

Configuration

  • sample_size int64 (Optional)

Usage

type: ReadFromChembl
config:
  sample_size: sample_size

ReadFromPDB

Configuration

  • pdb_codes Array[string]

  • preserve_caps boolean

Usage

type: ReadFromPDB
config:
  pdb_codes:
  - "pdb_codes"
  - "pdb_codes"
  - ...
  preserve_caps: true|false

WriteToRowSink

Configuration

  • label ? (Optional)

Usage

type: WriteToRowSink
input: ...
config:
  label: label

ReadFromRowSource

Configuration

  • label ? (Optional)

Usage

type: ReadFromRowSource
config:
  label: label