Metadata-Version: 2.1
Name: intermediate-generator
Version: 0.1.0
Summary: A molecular intermediate generator for relative binding free energy calculations
Home-page: https://github.com/daanjiskoot/Intermediate_generator
Author: Daan Jiskoot
Author-email: djiskoot@vuw.leidenuniv.nl
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Intended Audience :: Science/Research
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy>=1.24
Requires-Dist: pandas>=2.0
Requires-Dist: matplotlib>=3.7
Requires-Dist: seaborn>=0.12
Requires-Dist: rdkit==2022.09.5
Requires-Dist: selfies==2.1.1

# Intermediate_generator
The package for creating molecular intermediates, specifically focussed for use in relative binding free energy calculations.
