Metadata-Version: 2.4
Name: rdkit_buildutils
Version: 0.1.0
Summary: RDKit utilities for molecule construction from SMILES with placeholder substitution
Author: Fabio Nelli
License: MIT License
        
        Copyright (c) 2025 Fabio Nelli
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        copies of the Software, and to permit persons to whom the Software is
        furnished to do so, subject to the following conditions:
        
        The above copyright notice and this permission notice shall be included in all
        copies or substantial portions of the Software.
        
        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
        SOFTWARE.
        
Project-URL: Homepage, https://github.com/nelli-datascience/rdkit_buildutils
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: rdkit
Dynamic: license-file

# rdkit_buildutils

This package provides basic utilities for building molecules from SMILES strings using RDKit, with placeholder substitution support.

This package was developed in a personal context for general scientific support purposes. It is not associated with any specific organization.

## Features

- `convert_r_to_atom_map(smiles_r)`: Converts [R1], [R2], ... placeholders to RDKit-compatible [*:1], [*:2] notation.
- `build_molecule_final(base_smiles, **substituents)`: Replaces mapped atoms in SMILES with substituents and returns the resulting RDKit molecule.

## Installation

```bash
pip install rdkit_buildutils
```

## License

MIT © 2025 Fabio Nelli
