molfeat

80 / 100 · Low risk

Fine to try.

By KalarisLabs/research-agent-skills (GitHub) · research · 126 stars · scanned at commit 802bbea

Converts SMILES strings or RDKit/datamol molecules into numerical features using molfeat (0.11.0), which provides calculators, scikit-learn compatible transformers, and pretrained embedding models. Covers fingerprints (ECFP, MACCS, MAP4), RDKit and Mordred descriptors, pharmacophore descriptors, and pretrained models such as ChemBERTa and GIN, with parallel processing and caching. Use when building QSAR or QSPR models from SMILES. Use when choosing among molecular featurizers for a property pre…

Works with any agent that supports SKILL.md skills.

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What this skill can do

Downloads and installs other software

The author does not mention this.

Found in 12 places.

skills/molfeat/SKILL.md, line 38uv pip install "molfeat==0.11.0"
skills/molfeat/SKILL.md, line 41uv pip install "molfeat[all]==0.11.0"
skills/molfeat/SKILL.md, line 332uv pip install "molfeat[transformer]==0.11.0" # For ChemBERTa/ChemGPT

Show 9 more

skills/molfeat/SKILL.md, line 333uv pip install "molfeat[dgl]==0.11.0" # For GIN models
skills/molfeat/SKILL.md, line 334uv pip install "molfeat[graphormer]==0.11.0" # For Graphormer
skills/molfeat/references/available_featurizers.md, line 266- **DGL models** (gin-*, jtvae): `uv pip install "molfeat[dgl]==0.11.0"` (upstream recommends `dgl<=2.0`)
skills/molfeat/references/available_featurizers.md, line 267- **Graphormer**: `uv pip install "molfeat[graphormer]==0.11.0"`
skills/molfeat/references/available_featurizers.md, line 268- **Transformers** (ChemBERTa, ChemGPT, MolT5): `uv pip install "molfeat[transformer]==0.11.0"`
skills/molfeat/references/available_featurizers.md, line 269- **FCD**: `uv pip install "molfeat[fcd]==0.11.0"`
skills/molfeat/references/available_featurizers.md, line 270- **PyTorch Geometric**: `uv pip install "molfeat[pyg]==0.11.0"`
skills/molfeat/references/available_featurizers.md, line 271- **Visualization**: `uv pip install "molfeat[viz]==0.11.0"`
skills/molfeat/references/available_featurizers.md, line 273- **All pip extras**: `uv pip install "molfeat[all]==0.11.0"`

Runs commands on your computer

The author does not mention this.

Found in 3 places.

skills/molfeat/SKILL.md, line 38uv pip install "molfeat==0.11.0"
skills/molfeat/SKILL.md, line 297grep -i "chembert" references/available_featurizers.md
skills/molfeat/SKILL.md, line 332uv pip install "molfeat[transformer]==0.11.0" # For ChemBERTa/ChemGPT

Install

Paste this into your terminal. It downloads exactly the version we scanned, not whatever is newest.

if [ -e ~/.agents/skills/'molfeat' ] || [ -L ~/.agents/skills/'molfeat' ]; then echo 'A skill folder named molfeat already exists — not replacing it' >&2; false; else d=$(mktemp -d) && git clone --quiet --filter=blob:none --no-checkout 'https://github.com/KalarisLabs/research-agent-skills' "$d" && git -C "$d" checkout --quiet '802bbea44e551abac24d6856f83fc55149bbdba3' -- 'skills/molfeat' && mkdir -p ~/.agents/skills && cp -R "$d"/'skills/molfeat' ~/.agents/skills/'molfeat' && rm -rf "$d"; fi

Codex reads ~/.agents/skills directly. For Claude Code, Cursor, Copilot, Gemini CLI, Antigravity or OpenCode, also link it. For Claude Code: ln -s ~/.agents/skills/'molfeat' ~/.claude/skills/'molfeat' (other agents: ~/.cursor/skills, ~/.copilot/skills, ~/.gemini/skills, ~/.gemini/config/skills, ~/.config/opencode/skills). Or install through the finder skill, which does both.

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Score history

Date	Version	Score
2026-11-13	`802bbea`	80
2026-11-07	`29fe36d`	100