rdkit-repr

SKILLWorkflowcommunity
v0.0.0jinzhezenggroupLGPL-3.0Updated 1mo agoSource →

A standardized CLI wrapper for RDKit molecular featurization workflows that handles physicochemical descriptor computation (outputs .csv) and molecular fingerprint extraction (outputs .npy or .csv), with built-in SMILES validation. USE WHEN you need to compute RDKit molecular descriptors or fingerpr

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1mo agoLast update
Skill
Authorjinzhezenggroup
Version0.0.0
LicenseLGPL-3.0
CategoryWorkflow
Formatsskill.md
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About

A standardized CLI wrapper for RDKit molecular featurization workflows that handles physicochemical descriptor computation (outputs .csv) and molecular fingerprint extraction (outputs .npy or .csv), with built-in SMILES validation. USE WHEN you need to compute RDKit molecular descriptors or fingerprints from SMILES datasets (.csv/.smi), or when you want to list all available descriptor names and p

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