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albertbou92 committed Aug 8, 2024
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## Table of Contents
1. [**Installation**](#1-installation)
## Table of Contentsx
1. [**Installation**](#1-Installation)
- [1.1. Conda environment and required dependencies](#11-conda-environment-and-required-dependencies)
- [1.2. Optional dependencies](#12-optional-dependencies)
- [1.3. Install ACEGEN](#13-install-acegen)
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## 1. Installation 📥
## 1. Installation

### 1.1. Conda environment and required dependencies

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## 2. Generating libraries of molecules 💊
## 2. Generating libraries of molecules

ACEGEN has multiple RL algorithms available, each in a different directory within the `acegen-open/scripts` directory. Each RL algorithm has three different generative modes of execution: de novo, scaffold decoration, and fragment linking.

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## 4. Results on the [MolOpt](https://arxiv.org/pdf/2206.12411.pdf) benchmark 📊
## 4. Results on the [MolOpt](https://arxiv.org/pdf/2206.12411.pdf) benchmark

Algorithm comparison for the Area Under the Curve (AUC) of the top 100 molecules on MolOpt benchmark scoring functions. Each algorithm ran 5 times with different seeds, and results were averaged.
The default values for each algorithm are those in our de novo configuration files.
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## 7. Citation 📚
## 7. Citation

If you use ACEGEN in your work, please refer to this BibTeX entry to cite it:

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