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PROVESID

PROVESID resolves chemical identifiers and retrieves chemical data, offline first. It keeps local copies of PubChem, EPA CompTox, ChEBI, ChEMBL and ZeroPM, answers from them, and asks the online services only when you let it.

from provesid import Search

df = Search("cas").search(["50-00-0", "64-17-5", "1912-24-9"])
df[["query", "name", "canonical_smiles", "InChIKey", "confidence"]]

       query          name         canonical_smiles                     InChIKey  confidence
0    50-00-0  formaldehyde                      C=O  WSFSSNUMVMOOMR-UHFFFAOYSA-N      0.9000
1    64-17-5       ethanol                      CCO  LFQSCWFLJHTTHZ-UHFFFAOYSA-N      0.9000
2  1912-24-9      atrazine  CCNc1nc(Cl)nc(NC(C)C)n1  MXWJVTOOROXGIU-UHFFFAOYSA-N      0.9000

Search asks every installed database about each identifier, keeps the structure they agree on, and reports how many agreed. No request leaves the machine unless you pass online_fallback=True.

Install

uv pip install provesid

or, from source, uv pip install -e . in a clone of the repository. The package itself is small. The databases are not, and none is downloaded until you ask:

from provesid import datasets

datasets.plan()                                  # what each would cost
datasets.fetch(["pubchem", "comptox", "chebi"])  # install by name

They go into one per-user directory shared by every virtual environment on the machine. See Installing the offline databases.

What is in it

Offline. Search over PubChemID, CompToxID, ChebiSDF and CheMBL, with ZeroPM on request; each client can also be used directly. PubChem properties and RDKit descriptors without the network. REACHDossierID for REACH dossiers, and optional ChEBI classification with Chebifier.

Online. PubChemAPI (PUG-REST), PubChemView (experimental properties, parsed into numbers with SI units), NCIChemicalIdentifierResolver, ChEBI, CASCommonChem and OPSIN. They share one transport that paces requests per host, retries what is worth retrying, and stops asking a host that has said to wait; their answers are cached on disk.

Where to go next