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pxm gen-input Usage Guide

pxm gen-input converts structural inputs across multiple formats—mmCIF → AF3 / Protenix / Boltz / OpenFold3, AF3 ←→ Protenix, etc.

🧭 Command Overview

pxm gen-input \
  -i INPUT_PATH \
  -o OUTPUT_PATH \
  -it cif|af3|protenix|boltz|openfold3 \
  -ot af3|protenix|boltz|openfold3 \
  [--seeds "0,1,2" | --num-seeds 5] \
  [--assembly-id 1] \
  [--num-cpu 8]

Supported input types:

  • cif - mmCIF structure
  • af3 - AlphaFold3 JSON
  • protenix - Protenix JSON
  • boltz - Boltz YAML
  • openfold3 - OpenFold3 JSON

Supported output types:

  • af3, protenix, boltz, openfold3

The tool works on single files or directories (flat directory only).

🎮 Interactive Mode

If you don't have a source file and want to build a model input from scratch, you can use the Interactive Mode.

How to Start

pxm gen-input -I
# or
pxm gen-input --interactive

Features

  • Step-by-step Guidance: The tool will walk you through selecting the output format, naming the job, and adding components.
  • Load from Existing File: You can optionally initialize your complex by loading components and bonds from an existing file (.cif, .json for AF3/Protenix, or .yaml for Boltz).
  • Component Management:
    • Add Polymer: Enter sequence strings (validated against standard alphabets) and add modifications at specific positions.
    • Add Ligand: Support for CCD codes, SMILES, and file paths (validated against model-specific limits).
    • Remove Component: Easily remove any added chain. All affected covalent bonds will be automatically cleaned up or re-indexed.
  • Covalent Bonds: Add bonds between any two atoms across chains with real-time range validation for Residue IDs.
  • User-friendly Interface:
    • Numbered Menus: Quick selection using numbers (1, 2, 3...) instead of typing commands.
    • Smart Defaults: Press Enter to accept recommended values (marked with *).
    • Live Preview: See your complex grow as you add or modify components.

⚙️ Key Arguments

🟢 Required

Flag Description
-i, --input Input file or directory
-o, --output Output file or directory
-it, --input-type Input format
-ot, --output-type Output format

Input and output formats can be the same (e.g. for filtering/cleaning). File-to-file or dir-to-dir only.

🟡 Optional

Flag Description
-p, --pdb-ids Filter inputs by PDB IDs (comma-separated or file path)
-rm, --remove-entity-types Remove specific entities (comma-separated: ligand, ion, glycan, protein, dna, rna, covalent_ligand)
--keep_polymer_crosslinks Keep polymer-polymer crosslinks (e.g. disulfide bonds, cyclic-peptides) in the bonds list
--reassign-chain-id Reassign chain IDs, ignoring original ones from the input file. Default: Use original IDs.

Seeds (Required for AF3, Optional for Protenix)

For AlphaFold3 output, you must provide exactly one of:

  • --seeds "0,1,2" — explicit list
  • --num-seeds N — generates seeds [0…N-1]

For Protenix output, seeds are optional. If not provided, an empty seed list will be used.

Boltz and OpenFold3 outputs do not use seeds.

CIF-specific options (Optional)

Flag Description
--assembly-id Biological assembly ID to expand

Parallelism (Optional)

--num-cpu N Number of workers (Joblib). -1 uses all available CPUs.

⚠️ OpenFold3 Warnings

Currently, OpenFold3 does not support explicit covalent bonds via JSON inputs. As a result, when generating an openfold3 target format:

  • Any specified covalent bonds will be ignored.
  • Any covalent ligands (ligands or glycans that have explicit bonds to a polymer chain) will be automatically filtered out to prevent misleading the model. Non-covalent, fully detached ligands will still be retained.

Additionally, OpenFold3 does not support multiple CCD codes in a single ligand chain. Entities containing more than one CCD code will be skipped and not included in the output JSON.

🐍 Python API

You can call the same logic from Python instead of the CLI.

High-level entry point

The CLI pxm gen-input is a thin wrapper around run_gen_input:

from pathlib import Path
from pxmeter.input_builder.gen_input import run_gen_input

run_gen_input(
    input_path=Path("./cifs"),
    output_path=Path("./af3_inputs"),
    input_type="cif",
    output_type="af3",
    seeds=None,          # for af3, use num_seeds OR seeds, not both
    num_seeds=5,
    assembly_id="1",
    num_cpu=8,
)

Rules are the same as the CLI:

  • input_type / output_type can be the same (e.g. for filtering/cleaning).
  • For output_type == "af3", you must provide either seeds or num_seeds.
  • For output_type in { "protenix", "boltz", "openfold3" }, both seeds and num_seeds can be left as None.

Example: Protenix → Boltz (no seeds needed):

from pathlib import Path
from pxmeter.input_builder.gen_input import run_gen_input

run_gen_input(
    input_path=Path("protenix.json"),
    output_path=Path("boltz.yaml"),
    input_type="protenix",
    output_type="boltz",
    # seeds / num_seeds not required for Boltz
)

Lower-level helpers

If you already have explicit file mappings, you can use the lower-level helpers:

from pathlib import Path
from pxmeter.input_builder.gen_input import gen_one, gen_batch

# Single file
gen_one(
    input_f=Path("structure.cif"),
    output_f=Path("af3.json"),
    input_type="cif",
    output_type="af3",
    seeds=[0, 1, 2],
    assembly_id="1",
)

# Batch (list of (input, output) pairs)
pairs = [
    (Path("cifs/1abc.cif"), Path("af3/1abc.json")),
    (Path("cifs/2xyz.cif"), Path("af3/2xyz.json")),
]

gen_batch(
    input_and_output_files=pairs,
    input_type="cif",
    output_type="af3",
    seeds=[0, 1, 2],
    assembly_id="1",
    num_cpu=8,
)

These functions do not infer file lists or suffixes; they only perform the conversion.

📝 Usage Examples

Batch mmCIF → AF3

pxm gen-input \
  -i ./cifs \
  -o ./af3_inputs \
  -it cif -ot af3 \
  --num-seeds 5 \
  --assembly-id 1 \
  --num-cpu 8

AF3 → Protenix

pxm gen-input \
  -i af3.json \
  -o protenix.json \
  -it af3 -ot protenix \
  --seeds "0"

Protenix → Boltz

pxm gen-input \
  -i protenix.json \
  -o boltz.yaml \
  -it protenix -ot boltz

mmCIF → Boltz

pxm gen-input \
  -i structure.cif \
  -o boltz.yaml \
  -it cif -ot boltz

Remove entities

You can remove specific entity types from the input during generation using -rm or --remove-entity-types. Supported types: ligand, ion, glycan, protein, dna, rna, covalent_ligand.

pxm gen-input \
  -i structure.cif \
  -o structure_no_ion_dna.json \
  -it cif -ot protenix \
  -rm ion,dna

Keep polymer crosslinks

By default, polymer-polymer crosslinks (like disulfide bonds) are filtered out. Use --keep_polymer_crosslinks to keep them.

pxm gen-input \
  -i structure.cif \
  -o structure_with_crosslinks.json \
  -it cif -ot protenix \
  --keep_polymer_crosslinks