Merge pull request #10 from valence-labs/paper

Paper

.github/workflows/rever-release.yml

@@ -0,0 +1,33 @@
+name: release-new-version
+
+on:
+  workflow_dispatch:
+    inputs:
+      release-version:
+        description: "A valid Semver version string"
+        required: true
+
+jobs:
+  release-with-rever:
+    runs-on: "ubuntu-latest"
+    defaults:
+      run:
+        shell: bash -l {0}
+
+    steps:
+      - name: Checkout the code
+        uses: actions/checkout@v3
+
+      - name: Fetch Valence Actions
+        uses: actions/checkout@v3
+        with:
+          repository: valence-platform/valence-actions
+          ref: latest
+          token: ${{ secrets.VALENCE_GITHUB_TOKEN_PLATFORM }}
+          path: .github/valence-actions
+
+      - name: Release with rever
+        uses: ./.github/valence-actions/release-with-rever
+        with:
+          release-version: ${{ github.event.inputs.release-version }}
+          git-token: ${{ secrets.VALENCE_GITHUB_TOKEN_PLATFORM }}

.gitignore

@@ -72,3 +72,4 @@ wandb/
 oracle/
 expts/models/
 expts/dev-data/
+expts/notebooks/

README.md

@@ -58,12 +58,20 @@ The construction of a SAFE strings requires definition a molecular fragmentation
 
 ### Installation
 
-You can install `safe` using pip.
+You can install `safe` using pip, when the package is public
 
 ```bash
-pip install safe-mol
+pip install safe-mol 
 ```
 
+
+You can use conda/mamba. Ask @maclandrol for credentials to the conda forge or for a token
+
+```bash
+mamba install -c invivoai safe
+```
+
+
 Alternatively clone this repo, install the dependencies, install `safe` locally and you are good to go: