rowan-python 3.1.6__tar.gz → 3.1.8__tar.gz

{rowan_python-3.1.6 → rowan_python-3.1.8}/.claude-plugin/marketplace.json

@@ -9,7 +9,7 @@
     {
       "name": "computational-chemistry-and-biology",
       "source": "./skills/computational-chemistry-and-biology",
-      "description": "Run computational chemistry and structural biology calculations on the Rowan platform via the rowan Python package",
+      "description": "Run computational chemistry and structural biology calculations through Rowan MCP tools or rowan-python",
       "skills": ["./"],
       "strict": false
     }

{rowan_python-3.1.6 → rowan_python-3.1.8}/.codex-plugin/plugin.json

@@ -1,7 +1,7 @@
 {
   "name": "computational-chemistry-and-biology",
-  "version": "0.0.1",
-  "description": "Run computational chemistry and structural biology calculations on the Rowan platform via the rowan-python package",
+  "version": "0.0.2",
+  "description": "Run computational chemistry and structural biology calculations through Rowan MCP tools or rowan-python",
   "skills": "./skills/",
   "author": {
     "name": "Rowan",
@@ -20,7 +20,7 @@
   "interface": {
     "displayName": "Rowan Computational Chemistry",
     "shortDescription": "Run computational chemistry and structural biology workflows with Rowan.",
-    "longDescription": "Use Rowan to choose and run molecular and protein workflows, including quantum chemistry, docking, molecular dynamics, protein structure prediction, and cheminformatics. The bundled skill provides workflow selection guidance, safe defaults, result retrieval patterns, and links to detailed workflow references.",
+    "longDescription": "Use Rowan to choose and run molecular and protein workflows, including quantum chemistry, docking, molecular dynamics, protein structure prediction, and cheminformatics. The bundled skill provides shared scientific and workflow guidance for Rowan MCP tools and rowan-python, including safe defaults, result retrieval patterns, and detailed references.",
     "developerName": "Rowan",
     "category": "Science",
     "capabilities": [

{rowan_python-3.1.6 → rowan_python-3.1.8}/.github/workflows/test.yml

@@ -31,3 +31,4 @@ jobs:
       - run: pixi run fmt
       - run: pixi run lint
       - run: pixi run types
+      - run: pixi run test

{rowan_python-3.1.6 → rowan_python-3.1.8}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 3.1.6
+Version: 3.1.8
 Summary: Rowan Python Library
 Project-URL: Homepage, https://github.com/rowansci/rowan-client
 Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues
@@ -30,9 +30,27 @@ The documentation is available [here](https://docs.rowansci.com/python-api).
 
 ## Agent skill
 
-Ships with a [skill](skills/computational-chemistry-and-biology/) that makes it easy for coding agents to use Rowan's tools to power chemistry and biology tasks. To use it, copy the directory into your agent's skills folder.
+Ships with a [computational chemistry and biology skill](skills/computational-chemistry-and-biology/)
+that helps coding agents choose and run Rowan workflows through either Rowan MCP tools or the
+Rowan Python SDK.
 
-Download the latest skill as a zip [here](https://github.com/rowansci/rowan-python/releases/download/skill-latest/computational-chemistry-and-biology-skill.zip), then unzip it into your agent's skills folder.
+### Claude Code
+
+```bash
+claude plugin marketplace add https://github.com/rowansci/rowan-python.git
+claude plugin install computational-chemistry-and-biology@rowan
+```
+
+### Codex
+
+```bash
+codex plugin marketplace add rowansci/rowan-python --ref master
+codex plugin add computational-chemistry-and-biology@rowan
+```
+
+Start a new Claude Code or Codex session after installation. For manual installation, download the
+[latest skill ZIP](https://github.com/rowansci/rowan-python/releases/download/skill-latest/computational-chemistry-and-biology-skill.zip)
+and extract it into your agent's skills directory.
 
 ## Running examples
 

{rowan_python-3.1.6 → rowan_python-3.1.8}/README.md

@@ -14,9 +14,27 @@ The documentation is available [here](https://docs.rowansci.com/python-api).
 
 ## Agent skill
 
-Ships with a [skill](skills/computational-chemistry-and-biology/) that makes it easy for coding agents to use Rowan's tools to power chemistry and biology tasks. To use it, copy the directory into your agent's skills folder.
+Ships with a [computational chemistry and biology skill](skills/computational-chemistry-and-biology/)
+that helps coding agents choose and run Rowan workflows through either Rowan MCP tools or the
+Rowan Python SDK.
 
-Download the latest skill as a zip [here](https://github.com/rowansci/rowan-python/releases/download/skill-latest/computational-chemistry-and-biology-skill.zip), then unzip it into your agent's skills folder.
+### Claude Code
+
+```bash
+claude plugin marketplace add https://github.com/rowansci/rowan-python.git
+claude plugin install computational-chemistry-and-biology@rowan
+```
+
+### Codex
+
+```bash
+codex plugin marketplace add rowansci/rowan-python --ref master
+codex plugin add computational-chemistry-and-biology@rowan
+```
+
+Start a new Claude Code or Codex session after installation. For manual installation, download the
+[latest skill ZIP](https://github.com/rowansci/rowan-python/releases/download/skill-latest/computational-chemistry-and-biology-skill.zip)
+and extract it into your agent's skills directory.
 
 ## Running examples
 

{rowan_python-3.1.6 → rowan_python-3.1.8}/examples/analogue_docking.py

@@ -7,11 +7,12 @@ import rowan
 
 folder = rowan.get_folder("examples")
 
-citalopram_analogues = [
-    "CN(C)CCC[C@@]1(c2ccccc2)OCc2cc(C#N)ccc21",
-    "CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c(CC)c(C#N)ccc21",
-    "CN(C)CCC[C@@]1(c2ccc(CCC)cc2)OCc2cc(C#N)ccc21",
-]
+# Name the analogues up front; the names ride along onto each docked pose.
+citalopram_analogues = {
+    "analogue-1": "CN(C)CCC[C@@]1(c2ccccc2)OCc2cc(C#N)ccc21",
+    "analogue-2": "CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c(CC)c(C#N)ccc21",
+    "analogue-3": "CN(C)CCC[C@@]1(c2ccc(CCC)cc2)OCc2cc(C#N)ccc21",
+}
 
 data_dir = Path(__file__).parent / "data"
 bound_pose = rowan.Molecule.from_xyz_file(str(data_dir / "citalopram_1iep.xyz"))
@@ -19,7 +20,8 @@ bound_pose = rowan.Molecule.from_xyz_file(str(data_dir / "citalopram_1iep.xyz"))
 protein = rowan.upload_protein("1IEP receptor", data_dir / "1iep_receptorH.pdb")
 
 workflow = rowan.submit_analogue_docking_workflow(
-    analogues=citalopram_analogues,
+    analogues=list(citalopram_analogues.values()),
+    analogue_names=list(citalopram_analogues.keys()),
     protein=protein,
     initial_molecule=bound_pose,
     folder=folder,