add initial paper efforts

.github/workflows/paper.yml

@@ -0,0 +1,29 @@
+# .github/workflows/paper.yml
+
+name: Convert Paper to PDF
+# This workflow is triggered manually or on pushes to the repository.
+on:
+  workflow_dispatch:
+  push:
+    branches:
+      - main
+    # Paths can be used to only trigger actions when you have edited certain files, such as a file within the /docs directory
+    paths:
+      - 'paper/**'
+      - 'paper/images/**'
+
+jobs:
+  converttopdf:
+    name: Build PDF
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v3
+      - name: Install Pandoc and Build
+        run: |
+          sudo apt-get install pandoc pandoc-citeproc texlive-latex-extra
+          cd paper
+          pandoc --citeproc --bibliography=paper.bib --variable geometry:margin=1in --variable papersize=a4paper -s paper.md -o paper.pdf
+      - uses: actions/upload-artifact@v1
+        with:
+          name: paper
+          path: paper/paper.pdf

.gitignore

@@ -28,8 +28,7 @@ benchmarks/tox21
 benchmarks/ace
 benchmarks/chiral
 benchmarks/cepdb_subset
-paper
-.github/workflows/paper.yml
+paper/paper.pdf
 
 # run logs
 csv_logs

paper/paper.bib

@@ -0,0 +1,17 @@
+@article{quantumscents,
+author = {Burns, Jackson W. and Rogers, David M.},
+title = {QuantumScents: Quantum-Mechanical Properties for 3.5k Olfactory Molecules},
+journal = {Journal of Chemical Information and Modeling},
+volume = {63},
+number = {23},
+pages = {7330-7337},
+year = {2023},
+doi = {10.1021/acs.jcim.3c01338},
+    note ={PMID: 37988325},
+URL = { 
+        https://doi.org/10.1021/acs.jcim.3c01338
+},
+eprint = { 
+        https://doi.org/10.1021/acs.jcim.3c01338
+}
+}