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update docs
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eloyfelix committed Dec 26, 2024
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2 changes: 1 addition & 1 deletion docs/user_guide/contrib.md
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## [iSIM](https://pubs.rsc.org/en/content/articlehtml/2024/dd/d4dd00041b)

iSIM performs comparisons of multiple molecules at the same time and yields the same value as the average pairwise comparisons of molecules represented by binary fingerprints and real-value descriptors.
iSIM performs comparisons of multiple molecules at the same time and yields the same value as the average pairwise comparisons of molecules represented by binary fingerprints.

```python
from FPSim2.contrib.isim.isim_comp import get_sim_dict
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10 changes: 5 additions & 5 deletions docs/user_guide/create_db_file.md
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# Create a fingerprint database file

Use the `FPSim2.io.backends.pytables.create_db_file` function to create the fingerprint database file.
Use the `FPSim2.io.backends.pytables.create_db_file` function to create the fingerprint database file needed to run the searches.

!!! warning
FPSim2 only supports integer molecule ids.
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## From a .sdf file
```python
from FPSim2.io.backends.pytables import create_db_file
from FPSim2.io import create_db_file

create_db_file(
mols_source='stuff.sdf',
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## From a .smi file
```python
from FPSim2.io.backends.pytables import create_db_file
from FPSim2.io import create_db_file

create_db_file(
mols_source='chembl.smi',
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## From a Python list
```python
from FPSim2.io.backends.pytables import create_db_file
from FPSim2.io import create_db_file

mols = [['CC', 1], ['CCC', 2], ['CCCC', 3]]
create_db_file(
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## From any other Python iterable like a SQLAlchemy result proxy
```python
from FPSim2.io.backends.pytables import create_db_file
from FPSim2.io import create_db_file
from sqlalchemy.orm import Session
from sqlalchemy import create_engine

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9 changes: 0 additions & 9 deletions docs/user_guide/limitations.md

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2 changes: 1 addition & 1 deletion docs/user_guide/tversky.md
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results = fpe.tversky(query, 0.7, 0.5, 0.5, n_workers=1)
```

> **Tip:** *n_workers* parameter can be used to split a single query into multiple threads to speed up the seach. This is specially useful on big datasets.
> **Tip:** *n_workers* parameter can be used to split a single query into multiple threads to speed up the seach. This is specially useful when searching big datasets.
## On disk

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1 change: 0 additions & 1 deletion mkdocs.yml
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- Getting started:
- Installation: user_guide/install.md
- Creating FP Database: user_guide/create_db_file.md
- Limitations: user_guide/limitations.md
- CPU searches:
- Similarity Search: user_guide/similarity.md
- Tversky Search: user_guide/tversky.md
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