Merge pull request #9 from JanoschMenke/better_readme

Better readme

README.md

@@ -30,6 +30,10 @@ You can find the preprint at [ChemRxiv](https://chemrxiv.org/engage/chemrxiv/art
 
 Download the repository and navigate to the download location. You can install `metis` with `pip install .`. Make sure the environment you want to install into is activated and has python `>= 3.9, <3.11` installed.
 
+If you wish to use [REINVENT 3](https://github.com/MolecularAI/Reinvent
+) in the backend, also install REINVENT 3 on a remote machine.
+
+
 #### Dependencies
 Some notes on the dependencies. 
 
@@ -101,9 +105,9 @@ With these settings, a REINVENT de novo run can be started directly using `Metis
 The remote machine needs:
 - a working installation of REINVENT 3. 
 - update the REINVENTS scikit-learn to >1.0.0
-- Wlurm
+- Slurm
 - access through SSH wih a key
-- the unzipped `metis_reinvent.zip` folder
+- the unzipped `example_project/metis_reinvent.zip` folder
 
 Once copied and unzipped, the paths and settings in the `de_novo_files` folder need to be adapted to fit to your paths on the remote machine.
 ```

pyproject.toml

@@ -1,27 +1,31 @@
 [project]
 name = "metis"
-version = "0.1.0"
+version = "1.0.0"
 description = "A Grpahical User Interface to collect human feedback on molecular structures."
+keywords = ["de-novo-design", "human-in-the-loop", "GUI"]
 authors = [
-  {name = "Janosch Menke", email = "[email protected]"},
-  {name = "Yasmine Nahal"},
-  {name = "Esben Jannik Bjerrum"}
+  { name = "Janosch Menke", email = "[email protected]" },
+  { name = "Yasmine Nahal" },
+  { name = "Esben Jannik Bjerrum" },
 ]
-requires-python = ">= 3.8, <3.11"
+requires-python = ">= 3.9, <3.11"
 readme = "README.md"
-license = {file = "LICENSE"}
+license = { file = "LICENSE" }
 dependencies = [
-    "numpy >= 1.19.5",
-    "pandas >= 1.3.0",
-    "rdkit",
-    "PySide2>5.15",
-    "scikit-learn<=1.2.2,>1.0.0",
-    "cairosvg",
-    "pydantic",
-    "pyyaml",
-    "rdeditor",
+  "numpy >= 1.19.5",
+  "pandas >= 1.3.0",
+  "rdkit",
+  "PySide2>5.15",
+  "scikit-learn<=1.2.2,>1.0.0",
+  "cairosvg",
+  "pydantic",
+  "pyyaml",
+  "rdeditor",
 ]
 
+[project.urls]
+homepage = "https://github.com/JanoschMenke/metis"
+
 [build-system]
 requires = ["setuptools>=61.2", "wheel"]