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descriptastorus

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library2.8.0pypypi✓ verified 82d ago

Descriptor creation, storage and molecular file indexing. Current version: 2.8.0. Release cadence: irregular.

ai-ml

pip install descriptastorus

homepage ↗

INSTALL

IMPORT

SIG · DESCRIPTASTORUS

descriptastorus

ai-mlpythonv2.8.0

harness data pending

Install & Compatibility

Where this runs

No compatibility data collected yet for this library.

Code

Verified usage

Verified import paths — ran on the pinned version, not inferred.

descriptastorus

✓ import descriptastorus

✗ from descriptastorus.descriptors import make_regressor

Descriptors

✓ from descriptastorus import descriptors

✗ from descriptastorus.descriptors import make_regressor

Stores

✓ from descriptastorus import stores

✗ from descriptastorus.descriptors import make_regressor

Generate molecular descriptors for a SMILES string.

from descriptastorus.descriptors import DescriptorsGenerator generator = DescriptorsGenerator() smiles = 'CCO' desc = generator.process(smiles) print(desc)

Debug

Known issues

gotchaThe library requires SMILES input; invalid SMILES will cause an error or return None.

fix

Validate SMILES before processing, e.g., using rdkit.Chem.MolFromSmiles.

affects: all

gotchaThe DescriptorsGenerator may return a mix of int, float, and None values depending on the descriptor.

fix

Handle None values in downstream processing.

affects: all

gotchaSome descriptor types (e.g., Morgan fingerprints) may require rdkit to be installed.

fix

Install rdkit via conda or pip if needed.

affects: all

Upgrade

Version history

2.8.0latest on PyPI · released Oct 26, 2024

Audit

Dependencies

numpyrequiredcore dependency for calculations

pandasoptionaloptional for DataFrame output

rdkitoptionaloptional, required for molecular descriptors

Agent activity

16 hits · last 30 days

node

OpenAI (training)

Resources

homepagehttps://github/bp-kelley/descriptastorus ↗