Menu

Individual skill

molfeat

0upvotes

Molecular ML featurization library (100+ featurizers: ECFP, descriptors, ChemBERTa). Input: SMILES strings you already possess. Output: numerical feature vectors for QSAR/ML models. Does NOT retrieve compounds from any database — querying by topic name returns only a metadata stub. Use pubchem or chembl to obtain SMILES first, then featurize here. For ADMET predictions use tdc.

skills/molfeat/SKILL.md

Read pinned source

Source commit 894598cd3a90891a077c254566276bd379038bad

What was checked

Matches the observed repository HEAD
Yes
Scanner rules are current
No
Repository scan complete
No
Skill scan complete
No
Observed behavior
Not checked yet
Last checked
Nov 5, 2026

These are observations at the recorded commit, not a guarantee of safety. Review the source before running it.

Install this skill

Choose an agent in your Stack or copy a command below. Commands fetch the pinned commit and copy only this skill directory. Existing destinations are refused. Copying a command does not install anything.

An install command is unavailable: current rules, complete repository and skill scans, an eligible behavior level and a permitted license are required.

Repository context

Repository stars (not skill ratings)
251
Repository last updated
Oct 30, 2026
License
Apache-2.0

Observed agent integration: No specific integration evidence. Standard SKILL.md installation does not imply verified compatibility.

Files and excerpt

File metadata and permitted, redacted excerpts come from the recorded scan. Source links are pinned to that commit.

Browse files
Read excerpt

# Molfeat - Molecular Featurization Hub

## ⚠<U+FE0F> When NOT To Use This Skill

**Do NOT invoke molfeat** if you want to:
- Find compounds related to a research topic (e.g. "KRAS covalent inhibitors") → use **pubchem** or **chembl**
- Get ADMET or bioactivity predictions → use **tdc**
- Retrieve compound structures or binding data → use **pubchem** or **chembl**

**molfeat requires SMILES strings you already have.** It converts those structures into numerical feature vectors for ML models — it does not retrieve structures from any database. Invoking the demo script without SMILES input returns only a metadata confirmation that the library is available.

**Correct agent workflow:**
1. Get SMILES from pubchem/chembl
2. Pass those SMILES to molfeat to generate ECFP fingerprints, descriptors, or ChemBERTa embeddings