Metadata-Version: 2.4
Name: chemtoolkit
Version: 0.1.2
Summary: Cheminformatics utils for Computational Chemists.
Author-email: "Alex S. Moraes" <asmoraes92@gmail.com>
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Requires-Dist: rdkit
Requires-Dist: openconf

# chemtoolkit

A Python utility library designed for computational chemists and cheminformatics workflows. It provides streamlined helper functions built on top of RDKit, OpenConf, and ORCA to handle molecular structure reordering, 2D depiction alignment, conformer generation, ORCA input automation, orbital analysis, and 3D surface plotting.

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## Features

* **Molecular Utilities (`chemtoolkit.mol`)**:
  * **Atom Reordering:** Renumber atomic indices based on SMILES mapping tags (`:1`, `:2`, etc.).
  * **2D Structure Alignment & Depiction:** Render 2D molecular structures aligned spatially to a reference template.
  * **Conformer Search & Extraction:** Run conformer sampling via OpenConf and automatically extract lowest-energy structures.
  * **Format Conversion:** Convert SMILES to canonical representations and export RDKit structures to `.xyz` format.

* **ORCA Integration (`chemtoolkit.orca`)**:
  * **Input File Generation:** Generate complete `.inp` files automatically from `.xyz` files with custom routes, memory allocation, and parallel execution parameters.
  * **HOMO/LUMO Analysis:** Parse `.out` log files to extract orbital indices or orbital energies (in eV).
  * **Orbital & Density Plotting:** Drive `orca_plot` non-interactively to export 3D Gaussian `.cube` files for HOMO, LUMO, or spin density.

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## Installation

### From PyPI

```bash
pip install chemtoolkit
