From 6d2fdce4959e871015c5e40567d1f7458491802a Mon Sep 17 00:00:00 2001 From: Jonas Verhellen <32571076+Jonas-Verhellen@users.noreply.github.com> Date: Thu, 2 Jul 2020 19:09:52 +0200 Subject: [PATCH 1/3] Update README.md --- README.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 59e6438..762a2c7 100644 --- a/README.md +++ b/README.md @@ -1,12 +1,11 @@ # Argenomic Argenomic is an open-source implementation of an illumination algorithm for optimization of small organic molecules. - ## Getting Started -To run the the argenomic software: +To run the the argenomic software (rediscovery of Thiotixene): ``` -python3 main.py configuration_file= ./configuration/config.json generations= 100 +python3 illuminate.py configuration_file=./configuration/config.yaml generations=50 ``` ### Installing @@ -23,6 +22,7 @@ Verify that the new environment was installed correctly: ``` conda env list ``` + ## Authors * **Jonas Verhellen** - *Concept, implementation, and development* From 1eb4740b04d4a31d9ec5906d505208d7d33a8949 Mon Sep 17 00:00:00 2001 From: Jonas Verhellen <32571076+Jonas-Verhellen@users.noreply.github.com> Date: Thu, 2 Jul 2020 19:10:27 +0200 Subject: [PATCH 2/3] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 762a2c7..e15b08b 100644 --- a/README.md +++ b/README.md @@ -30,7 +30,7 @@ conda env list ## Copyright License -This project is licensed under the GNU General Public License v3 (GPLv3)". +This project is licensed under the GNU General Public License v3 (GPLv3). ## Acknowledgments From 3bfa9feba01b515f780b8574b8e0d84e722cd3e4 Mon Sep 17 00:00:00 2001 From: Jonas Verhellen <32571076+Jonas-Verhellen@users.noreply.github.com> Date: Thu, 2 Jul 2020 19:17:50 +0200 Subject: [PATCH 3/3] Update README.md --- README.md | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/README.md b/README.md index e15b08b..f9f21b5 100644 --- a/README.md +++ b/README.md @@ -32,6 +32,15 @@ conda env list This project is licensed under the GNU General Public License v3 (GPLv3). +## Dependencies + +Important dependencies of the Argenomic software environment and where to find the source. + +* [Python](https://www.python.org/) - Python is a widely used scientific and numeric programming language. +* [RDKit](https://github.com/rdkit/rdkit) - Cheminformatics and machine-learning software toolkit. +* [Scikit-learn](https://github.com/scikit-learn/scikit-learn) - Data science and deep learning toolset in Python. +* [Omegaconf](https://github.com/omry/omegaconf) - Configuration system for multiple sources, providing a consistent API. + ## Acknowledgments * Jan Jensen for his work in developing and open-sourcing a graph-based genetic algorithm for molecular optimisation, which served as impetus for this project.