From cbbced92022aefce3cc0c70194c8701e90b3a1e4 Mon Sep 17 00:00:00 2001 From: bodowd Date: Mon, 10 Feb 2025 21:15:18 +0100 Subject: [PATCH] make some edits to the README --- README.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index 87c5e87..543d38b 100644 --- a/README.md +++ b/README.md @@ -14,21 +14,21 @@ cheminformatics work with DuckDB. ### Types - `Mol`: the internal duckdb_rdkit representation of a RDKit molecule. + - Currently only SMILES can be converted to `Mol`. This can be done with + `mol_from_smiles`, or by casts (i.e. inserting a SMILES string into a + column that expects `Mol` or `'CC::mol'`). > [!IMPORTANT] > The duckdb_rdkit molecule representation has additional metadata and cannot > be read directly by RDKit. You will get an error. You can use `mol_to_rdkit_mol` > to convert the duckdb_rdkit molecule representation into one that is RDKit compatible. -- Currently, can only be created from a SMILES in a variety of ways: inserting a valid SMILES - string into a column that expects Mol, type conversion such as 'CC'::mol, or the mol_from_smiles function. - ### File formats #### SDF - There are two ways to query `.sdf` files with SQL. - Thes can be used to extract, transform, and load data + These can be used to extract, transform, and load data into a duckdb file for faster subsequent queries, or to directly query the sdf to explore the data.