Metadata-Version: 2.1
Name: LigPrepper
Version: 0.4.2
Summary: Simple program to quickly prepare ligand 3d SDF/MOL2/PDBQT from smiles
Home-page: https://github.com/aakognole/ligprepper
Author: Abhishek Kognole
Author-email: aakognole@gmail.com
Project-URL: Bug Tracker, https://github.com/aakognole/ligprepper/issues
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
Requires-Dist: rdkit-pypi

# LigPrepper

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

Also, split sdf and convert formats sdf<->pdbqt for Autodock Vina

[![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')

LigPrepper.smiles2pdbqt('c1ccncc1', labels='pyridine')
```

#### For a list of SMILES

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

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

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

#### convert formats

```
sdf2pdbqt
pdbqt2sdf
```

#### split sdf

```
splitsdf
```

#### Draw 2D structures

```
LigPrepper.smiles2png(smiles_list, labels=labels_list)

LigPrepper.smiles2png(smiles_list, labels=labels_list, ref='ref smiles')

LigPrepper.smiles2png(smiles_list, labels=labels_list, ref='ref.sdf')
```
