helmkit 0.5.3__tar.gz → 0.7.0__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- {helmkit-0.5.3 → helmkit-0.7.0}/PKG-INFO +3 -3
- {helmkit-0.5.3 → helmkit-0.7.0}/README.md +2 -2
- {helmkit-0.5.3 → helmkit-0.7.0}/pyproject.toml +1 -1
- {helmkit-0.5.3 → helmkit-0.7.0}/src/helmkit/__init__.py +2 -2
- helmkit-0.7.0/src/helmkit/data/monomers.sdf +60422 -0
- {helmkit-0.5.3 → helmkit-0.7.0}/src/helmkit/molecule.py +5 -3
- {helmkit-0.5.3 → helmkit-0.7.0}/uv.lock +131 -131
- helmkit-0.5.3/src/helmkit/data/monomers.sdf +0 -40361
- {helmkit-0.5.3 → helmkit-0.7.0}/.gitignore +0 -0
- {helmkit-0.5.3 → helmkit-0.7.0}/.python-version +0 -0
- {helmkit-0.5.3 → helmkit-0.7.0}/LICENSE +0 -0
- {helmkit-0.5.3 → helmkit-0.7.0}/src/helmkit/py.typed +0 -0
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Metadata-Version: 2.4
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Name: helmkit
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Version: 0.
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Version: 0.7.0
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Summary: Parse HELM strings into RDKit molecules
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License-File: LICENSE
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Requires-Python: >=3.11
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```python
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from helmkit import load_monomer_library
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from helmkit import
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from helmkit import load_in_parallel
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# Load your custom monomer data (optional)
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custom_sdf_path = "/path/to/your/custom_monomers.sdf"
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helm_strings = ["PEPTIDE1{A.R.G}$$$$", "PEPTIDE1{S.G.T}$$$$"]
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# Process peptides in parallel
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molecules =
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molecules = load_in_parallel(helm_strings, monomer_db)
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```
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## Development Setup
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```python
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from helmkit import load_monomer_library
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from helmkit import
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from helmkit import load_in_parallel
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# Load your custom monomer data (optional)
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custom_sdf_path = "/path/to/your/custom_monomers.sdf"
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helm_strings = ["PEPTIDE1{A.R.G}$$$$", "PEPTIDE1{S.G.T}$$$$"]
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# Process peptides in parallel
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molecules =
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molecules = load_in_parallel(helm_strings, monomer_db)
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```
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## Development Setup
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from .molecule import load_in_parallel
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from .molecule import load_monomer_library
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from .molecule import load_peptides_in_parallel
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from .molecule import Molecule
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from .molecule import SequenceConstants
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__all__ = [
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"load_monomer_library",
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"
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"load_in_parallel",
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"Molecule",
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"SequenceConstants",
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]
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