Metadata-Version: 2.1
Name: LigPrepper
Version: 0.2.0
Summary: Simple program to quickly prepare ligand 3d SDF/MOL2 from smiles
Home-page: https://github.com/aakognole/ligprepper
Author: Abhishek Kognole
Author-email: aakognole@gmail.com
License: UNKNOWN
Project-URL: Bug Tracker, https://github.com/aakognole/ligprepper/issues
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENSE

# LigPrepper

Simple program to quickly prepare 3D SDF/MOL2 files from SMILES for ligands using rdkit.

[![PyPI version](https://badge.fury.io/py/LigPrepper.svg)](https://badge.fury.io/py/LigPrepper) [![Downloads](https://pepy.tech/badge/LigPrepper)](https://pepy.tech/project/LigPrepper)

## Installation:

```
pip install LigPrepper
```

## Usage:

#### For single SMILES

```
LigPrepper.smiles2sdf('c1ccncc1', labels='pyridine')

LigPrepper.smiles2mol2('c1ccncc1', labels='pyridine')
```

#### For a list of SMILES

```
LigPrepper.smiles2sdf(smiles_list, labels=labels_list, mergesdf=False)
```

#### Have reference molecule to align to in SDF format

```
LigPrepper.smiles2sdf(smiles_list, labels=labels_list, ref='ref.sdf', mergesdf=False)
```



