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bodowd merged 1 commit into from
Feb 10, 2025
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make some edits to the README #22

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8 changes: 4 additions & 4 deletions README.md
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Expand Up @@ -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.

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