schrodinger.seam.transforms package¶

Seam Transform Catalog¶

See also:

Transform	Description
`ReadStructuresFromFile`	Read a file (or files) containing structures and return a PCollection of `Structure` objects.
`WriteStructuresToFile`	Write a PCollection of `Structure` objects to a file.
`ReadMolsFromFile`	Read a file (or files) containing molecules.
`WriteMolsToFile`	Write a PCollection of `Mol` objects to a file.
`FixedSample`	Split a PCollection into two PCollections: a random sample of the input PCollection and the remaining elements.
`Top`	Split a PCollection into two PCollections: the largest n elements of the input PCollection and the remaining elements.
`RandomSample`	Create a PCollection made up of a random sample of the input PCollection.
`Smallest`	Create a PCollection containing the smallest element(s) of the input PCollection.
`IPythonInspect`	Starts an IPython shell to interactively inspect the contents of a PCollection.
`ParetoRank`	Associate inputs with the Pareto front for parameter minimization.

Transform	Description
`Dock`	Dock ligands into a receptor using Glide.
`ProteinPrep`	Clean up and prepare a protein using PrepWizard.
`LigPrep`	Clean up and prepare a ligand and generate tautomers.
`Refine`	Refine a protein receptor using Prime.
`PropertySpaceFilter`	Filters a PCollection of `Structure` or `Mol` objects based on physicochemical property ranges.
`SubstructureFilter`	Filters a PCollection of `Structure` or `Mol` objects based on substructure matches.
`FFMinimize`	Minimize a structure using a force field minimization.
`MLFFMinimize`	Minimize a structure using an MLFF model.
`GenerateConformers`	Generate conformers.
`ShapeScreen`	Generate conformers aligned to shape(s).
`Decorate`	Decorates a PCollection of `Mol` objects using `RGroup` objects.
`Fragment`	Generate molecular fragments from input `Mol` objects.
`Synthesize`	Combinatorial retrosynthesis of `Mol` objects.
`SystematicSynthesize`	Purely systematic combinatorial retrosynthesis of `Mol` objects.