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update version strings from v0.5.0 to v0.6.0-alpha
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diogomart committed Nov 30, 2023
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10 changes: 9 additions & 1 deletion README.md
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# Meeko: preparation of small molecules for AutoDock

[![API stability](https://img.shields.io/badge/stable%20API-no-orange)](https://shields.io/)
[![PyPI version fury.io](https://img.shields.io/badge/version-0.5.0-green.svg)](https://pypi.python.org/pypi/ansicolortags/)
[![PyPI version fury.io](https://img.shields.io/badge/version-0.6.0-green.svg)](https://pypi.python.org/pypi/ansicolortags/)

Meeko reads an RDKit molecule object and writes a PDBQT string (or file)
for [AutoDock-Vina](https://github.com/ccsb-scripps/AutoDock-Vina)
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[led to incorrect net charge of some molecules.](https://github.com/forlilab/Meeko/issues/63)


## v0.6.0-alpha

This release aims to distribute an enhanced `mk_prepare_receptor.py`.
Some features are still being developed, hence the `-alpha` suffix in the version.
Reactive docking is not working in v0.6.0-alpha, but should be restored soon.
Documentation is also work in progress.


## API changes in v0.5

Class `MoleculePreparation` no longer has method `write_pdbqt_string()`.
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2 changes: 1 addition & 1 deletion meeko/__init__.py
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# Meeko
#

__version__ = "0.5.0"
__version__ = "0.6.0-alpha"

try:
import openbabel
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2 changes: 1 addition & 1 deletion setup.py
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Expand Up @@ -21,7 +21,7 @@ def find_files(directory):

setup(
name="meeko",
version='0.5.0',
version='0.6.0',
author="Forli Lab",
author_email="[email protected]",
url="https://github.com/ccsb-scripps/meeko",
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