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tdudgeon merged 1 commit into from
Aug 11, 2026
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docs: use -i/-o in screen.py examples #28

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2 changes: 1 addition & 1 deletion frag-merge.md
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Expand Up @@ -38,7 +38,7 @@ tht mean they will be reasonably 'lead like'.
## Find similar molecules

```
./screen.py --smiles 'CC(=O)NC1=CN=CC=C1C' 'CC(NC(=O)C)c1cccc(Cl)c1' --input frag-merge/mols.smi --output frag-merge/screened.smi --metric tversky --descriptor morgan2 --nbits 1024 --interval 10000 --sim-index 5 --threshold 0.3
./screen.py --smiles 'CC(=O)NC1=CN=CC=C1C' 'CC(NC(=O)C)c1cccc(Cl)c1' -i frag-merge/mols.smi -o frag-merge/screened.smi --metric tversky --descriptor morgan2 --nbits 1024 --interval 10000 --sim-index 5 --threshold 0.3
...
...
2021-11-06T13:47:09+00:00 # INFO -EVENT- Processed 4560000 records, 4362 hits
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4 changes: 2 additions & 2 deletions screen.py
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Expand Up @@ -273,9 +273,9 @@ def execute(query_smis,
def main():

# Examples:
# python screen.py --smiles 'O=C(Nc1ccc(Cl)cc1)c1ccccn1' --input data/10000.smi --delimiter tab -o foo.smi\
# python screen.py --smiles 'O=C(Nc1ccc(Cl)cc1)c1ccccn1' -i data/10000.smi --delimiter tab -o foo.smi\
# --descriptor rdkit -m tanimoto
# python screen.py --queries-file data/10.smi --input data/10000.smi --delimiter tab --id-column 1 -o foo.smi \
# python screen.py --queries-file data/10.smi -i data/10000.smi --delimiter tab --id-column 1 -o foo.smi \
# --descriptor rdkit -m tanimoto --queries-delimiter tab --threshold 0.4

parser = argparse.ArgumentParser(description='screen')
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