knf 1.0.1

Automated Descriptor Engine for SNCI, SCDI, and 9D KNF

KNF-CORE

KNF-CORE is an automated computational chemistry pipeline for generating KNF descriptors from molecular structure files. It combines xTB + Multiwfn + custom post-processing to produce:

• SNCI
• SCDI variance
• 9D KNF vector (f1 ... f9)

Version

Current package version in this branch: 1.0.1

What This Branch Includes

• Automatic input conversion to XYZ when needed (via Open Babel)
• Single-file and directory processing modes
• Auto-configured multi-worker batch mode
• Dockerized runtime (Dockerfile, docker-compose.yml, container entrypoint)
• Updated fragment handling rules

Fragment behavior:

• 1 fragment: f1 = 0.0, f2 = 180.0
• 2 fragments: f1 = COM distance, f2 = detected H-bond angle
• >2 fragments: f1 = average COM distance over all unique pairs, f2 = 180.0

Requirements

• Python >=3.8
• xtb in PATH
• obabel (Open Babel) in PATH
• Multiwfn in PATH

Install

From PyPI:

pip install KNF

From source:

git clone https://github.com/Prasanna163/KNF.git
cd KNF
pip install .

CLI Usage

Basic run:

knf input_molecule.sdf

Useful options:

• --charge <int>: total charge (default 0)
• --spin <int>: multiplicity (default 1)
• --force: recompute stages
• --clean: remove prior working folder for that input
• --debug: verbose logging
• --processing <single|multi> (alias: --processes)
• --workers <int>: explicit workers for multi mode
• --output-dir <path>: custom results root
• --ram-per-job <MB>: RAM hint for auto worker selection
• --refresh-autoconfig: regenerate auto-config cache

Example:

knf example.mol --charge 0 --force

Directory batch example:

knf ./molecules --processing multi --force

Python API

from knf_core.pipeline import KNFPipeline

pipeline = KNFPipeline(
    input_file="test.sdf",
    charge=0,
    spin=1,
)
pipeline.run()

Output Layout

Default output root:

• File input: <input_parent>/Results/<input_stem>/
• Directory input: <input_dir>/Results/<file_stem>/

Typical output files:

• knf.json
• output.txt
• xtbopt.xyz
• xTB/Multiwfn intermediates (wbo, molden.input, nci_grid.txt, etc.)

Batch mode also writes:

• batch_knf.json at the batch Results root, containing:
  • per-input status/error/timing
  • embedded content of each successful knf.json
  • a combined knf_results list for ML training pipelines

Docker

Quick run:

docker build -t knf-core:latest .
docker run --rm -v "$(pwd):/work" -w /work knf-core:latest example.mol --charge 0 --force

Compose:

docker compose up --build

Full Docker documentation is in README.DOCKER.md.

Releasing

PyPI release steps are documented in RELEASE.md.

License

MIT. See LICENSE.