pyCSRML 0.1.0__py3-none-any.whl
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- pyCSRML/__init__.py +42 -0
- pyCSRML/_csrml.py +913 -0
- pyCSRML/convert_xml_to_json.py +152 -0
- pyCSRML/data/TxP_PFAS_v1.0.4.json +913 -0
- pyCSRML/data/TxP_PFAS_v1.0.4.xml +25529 -0
- pyCSRML/data/toxprint_V2.0_r711.json +5120 -0
- pyCSRML/data/toxprint_V2.0_r711.xml +165757 -0
- pyCSRML/embedding.py +813 -0
- pyCSRML/fingerprinter.py +401 -0
- pycsrml-0.1.0.dist-info/METADATA +276 -0
- pycsrml-0.1.0.dist-info/RECORD +13 -0
- pycsrml-0.1.0.dist-info/WHEEL +4 -0
- pycsrml-0.1.0.dist-info/licenses/LICENSE +21 -0
pyCSRML/__init__.py
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"""
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pyCSRML — Python implementation of CSRML chemotype fingerprints.
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ToxPrint v2.0 (729 bits) and TxP_PFAS v1.0.4 (129 bits) definitions are bundled.
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Quick start::
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from pyCSRML import ToxPrintFingerprinter, PFASFingerprinter, EmbeddingSet, from_fingerprinter
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from rdkit import Chem
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# --- Single compound ---
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fp = PFASFingerprinter()
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mol = Chem.MolFromSmiles("FCCCF")
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arr, names = fp.fingerprint(mol)
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print(f"PFAS bits set: {arr.sum()}/{fp.n_bits}")
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# --- Multiple compounds with analysis ---
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smiles = ["FC(F)(F)C(F)(F)C(F)(F)C(=O)O", "FCCCF", "c1ccccc1"]
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eset = from_fingerprinter(fp, smiles_list=smiles, names=["PFOA-like", "4F-butane", "benzene"])
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eset.plot(kind="heatmap")
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eset.plot(kind="umap")
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"""
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from pyCSRML.fingerprinter import (
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Fingerprinter,
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ToxPrintFingerprinter,
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PFASFingerprinter,
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)
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from pyCSRML.embedding import (
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Embedding,
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EmbeddingSet,
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from_fingerprinter,
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)
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__all__ = [
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"Fingerprinter",
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"ToxPrintFingerprinter",
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"PFASFingerprinter",
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"Embedding",
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"EmbeddingSet",
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"from_fingerprinter",
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]
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