example_workflow

Attributes

`ligand_excel_file`
`ligand_df`
`ligand_name`
`ligand_smiles`
`auxiliary_ligands`
`substrate`
`geom`
`central_atom`
`mace_input`
`chemspax_directory`
`path_to_substituents`
`path_to_database`
`substituent_df`
`substituent_list`
`names`
`func_list`
`chemspax_input`
`workflow`

Module Contents

example_workflow.ligand_excel_file[source]

example_workflow.ligand_df[source]

example_workflow.ligand_name[source]

example_workflow.ligand_smiles[source]

example_workflow.auxiliary_ligands = ['CC#[N:1]', 'CC#[N:1]'][source]

example_workflow.substrate = ['CC#[N:1]'][source]

example_workflow.geom = 'SP'[source]

example_workflow.central_atom = '[Rh+]'[source]

example_workflow.mace_input[source]

example_workflow.chemspax_directory[source]

example_workflow.path_to_substituents[source]

example_workflow.path_to_database[source]

example_workflow.substituent_df[source]

example_workflow.substituent_list[source]

example_workflow.names[source]

example_workflow.func_list[source]

example_workflow.chemspax_input[source]

example_workflow.workflow[source]