https://github.com/zachcp/cdk-cli
Command line utilities for the Chemistry Development Kit
https://github.com/zachcp/cdk-cli
Last synced: 3 months ago
JSON representation
Command line utilities for the Chemistry Development Kit
- Host: GitHub
- URL: https://github.com/zachcp/cdk-cli
- Owner: zachcp
- Created: 2025-01-09T17:17:11.000Z (5 months ago)
- Default Branch: main
- Last Pushed: 2025-01-10T18:20:35.000Z (5 months ago)
- Last Synced: 2025-03-14T21:03:57.476Z (3 months ago)
- Language: Java
- Size: 64.5 KB
- Stars: 1
- Watchers: 1
- Forks: 0
- Open Issues: 1
-
Metadata Files:
- Readme: README.md
Awesome Lists containing this project
README
# cdkcli
## Installation
```sh
conda install -c https://repo.prefix.dev/zcp-forge cdk-cli
cdk-cli
```
## Usage
```sh
cdk-cli depict --sma C1CCCCN1 --fmt png --style bow --output smarts_highlight.png \
--smiles "O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4"
cdk-cli depict --sma C1CCCCN1 --fmt png --style bow --output smarts_highlight.png \
--smiles "O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4\n"
cdk-cli depict --smiles "O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4\nO[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4\nO[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4\nO[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4" \
--fmt png --style cow --output out.png
```
## Dev
```sh
# run / test / build
clojure -M:run-m
clojure -T:build test
clojure -T:build ci
clojure -M:run-m convertsmiles -s "CCCSOSCC" -o temp.svg
clojure -M:run-m depict --smiles "CCCCC" --fmt svg --style bow --output out.svg
clojure -M:run-m depict --smiles "O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]4CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O4" --fmt png --style cow --output out.png
```
## Update
1. bump version in build.clj
2. push a tag with `v**`
3. update `recipe.yaml` and `cdkcli.sh`in [zcp-forge](https://github.com/zachcp/zcp-forge/tree/main/cdk-cli)
## License
Copyright © 2025 zachcp