From 62517bb09034894fa197756739a86b55f356a70d Mon Sep 17 00:00:00 2001 From: James Braza Date: Thu, 23 Oct 2025 15:43:00 -0700 Subject: [PATCH 1/2] Fixed typo in visualization section --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 727c5ae..0470ed6 100644 --- a/README.md +++ b/README.md @@ -113,7 +113,7 @@ assert valid_mol_eval(valid_completion_smiles, partial_smiles) ### Visualization -If it helps, you can visualize the molecules: +If it helps, you can visualize molecules: ```python from ether0.data import draw_molecule From 5d8986da64a9e67c6e30bc254b32cfcf54c68ed9 Mon Sep 17 00:00:00 2001 From: James Braza Date: Thu, 23 Oct 2025 15:43:08 -0700 Subject: [PATCH 2/2] Added docs on draw_reaction --- README.md | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/README.md b/README.md index 0470ed6..85583b1 100644 --- a/README.md +++ b/README.md @@ -134,6 +134,19 @@ or in your terminal via `chafa valid_molecule.svg` ![valid molecule](docs/assets/valid_molecule.svg) +Similarly, one can visualize reactions: + +```python +from ether0.data import draw_reaction + +# Source: ether0-benchmark's test split's question 41251b01-7291-56a0-9030-ea51bab03a4c +rxn_smiles = "CC1CNCC1c1nc2c(cnn2C(C)C)c(=O)[nH]1.COc1ccc(C=O)cn1>>" + +rxn_text = draw_reaction(rxn_smiles) +with open("reaction.svg", "w") as f: + f.write(rxn_text) +``` + ### Benchmark Here is a sample baseline of