Metadata-Version: 2.4
Name: chemtoolkit
Version: 0.1.1
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

Cheminformatics and computational chemistry utilities providing helper functions built on top of RDKit, OpenConf, and ORCA to streamline molecular manipulation, 2D structure alignment, conformer generation, and quantum chemical workflows.

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## Features

* **Molecular Utilities (`chemtoolkit.mol`)**:
  * **Atom Reordering:** Reorder atomic indices sequentially based on SMILES mapping tags (`:1`, `:2`, etc.).
  * **2D Structure Alignment & Rendering:** Draw molecules in 2D while maintaining spatial orientation aligned with a reference template.
  * **Conformer Search & Parsing:** Generate conformer ensembles via OpenConf and automatically extract the lowest energy frame.
  * **Format Conversion:** Export structures to `.xyz` format and strip atom mappings into canonical SMILES.

* **ORCA Integration (`chemtoolkit.orca`)**:
  * **Input File Generation:** Easily write `.inp` calculation files with custom route parameters, memory allocation, and processor configurations.
  * **Output Parsing:** Extract final single-point energies and optimized 3D geometries directly from ORCA `.out` log files.

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## Installation

### From PyPI

```bash
pip install chemtoolkit
