diff --git a/README.md b/README.md index 718a11e..11a30b1 100644 --- a/README.md +++ b/README.md @@ -145,27 +145,28 @@ python -m rf2aa.run_inference --config-name nucleic_acid ### Predicting Protein Small Molecule Complexes To predict protein small molecule complexes, the syntax to input the protein remains the same. Adding in the small molecule works similarly to other inputs. -Here is an example (from `rf2aa/config/inference/protein_sm.yaml`): +Here is an example (from `rf2aa/config/inference/protein_complex_sm.yaml`): ``` defaults: - base - -job_name: 7qxr +job_name: "3fap" protein_inputs: - A: - fasta_file: examples/protein/7qxr.fasta + A: + fasta_file: examples/protein/3fap_A.fasta + B: + fasta_file: examples/protein/3fap_B.fasta sm_inputs: - B: - input: examples/small_molecule/NSW_ideal.sdf + C: + input: examples/small_molecule/ARD_ideal.sdf input_type: "sdf" ``` Small molecule inputs are provided as sdf files or smiles strings and users are **required** to provide both an input and an input_type field for every small molecule that they want to provide. Metal ions can also be provided as sdf files or smiles strings. To predict the example: ``` -python -m rf2aa.run_inference --config-name protein_sm +python -m rf2aa.run_inference --config-name protein_complex_sm ``` ### Predicting Higher Order Complexes