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  • Requires: Python >=3.11
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Project description

Create all possible substitutions of a set of functional groups on a skeleton structure.

Usage

import jucombinator

combinations = jucombinator.substitute(
    skeleton="c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1",
    substituents=["N(C)C", "O", "N", "S", "C", "F"],
    n=2,
)

Intallation

pip install jucombinator

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