Experiment: Experiment Class

In TJGorrie/localXCR: Shiny GUI to annotate Fragalysis/XChem Experiments

Description

Experiment Class

Experiment Class

Details

Describes a collection of ligands from fragalysis-api output.

Public fields

target

Name of protein system

ligands

List of Ligands

filepath

input directory

Active bindings

get_ligands

Vector of ligand names

get_apo_files

Vector of apo file names

get_mol_files

Vector of .mol files

get_2fofc_maps

Vector of 2fofc maps

get_fofc_maps

Vector of fofc maps

get_event_maps

Vector of event maps

get_smiles

Vector of SMILES strings

get_reviews

Table of Reviews

get_metadata

Table of meta data

get_status

Get the review status of ligands

Methods

Public methods

• Experiment$new()

• Experiment$clone()

---

Method new()

Create a new Experiment object

Usage

Experiment$new(folder_path)

Arguments

folder_path

Directory path

Returns

experiment class!

---

Method clone()

The objects of this class are cloneable with this method.

Usage

Experiment$clone(deep = FALSE)

Arguments

deep

Whether to make a deep clone.

Examples

## Not run: 
e <- Experiment$new(folder_path = './')

## End(Not run)

TJGorrie/localXCR documentation built on Dec. 18, 2021, 4:01 p.m.