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molfeat-molecular-featurization
80 / 100 · Low risk
Fine to try.
By BioTender-max/awesome-bio-agent-skills (GitHub) · design · 219 stars · scanned at commit 8cbdd18
Molecular featurization hub (100+ featurizers) for ML. SMILES to fingerprints (ECFP, MACCS, MAP4), descriptors (RDKit 2D, Mordred), pretrained embeddings (ChemBERTa, GIN, Graphormer), pharmacophores. Scikit-learn compatible with parallelization/caching. For QSAR, virtual screening, similarity, and molecular DL.
Works with any agent that supports SKILL.md skills.
What this skill can do
Downloads and installs other software
The author does not mention this.
Found in 16 places.
Show 13 more
- skills/sciagent/molfeat-molecular-featurization/SKILL.md, line 32
uv pip install "molfeat[graphormer]" # Graphormer models - skills/sciagent/molfeat-molecular-featurization/SKILL.md, line 33
uv pip install "molfeat[fcd]" # FCD descriptors - skills/sciagent/molfeat-molecular-featurization/SKILL.md, line 34
uv pip install "molfeat[map4]" # MAP4 fingerprints - skills/sciagent/molfeat-molecular-featurization/SKILL.md, line 35
uv pip install "molfeat[all]" # All dependencies - skills/sciagent/molfeat-molecular-featurization/SKILL.md, line 375
| `ImportError` for pretrained model | Missing optional dependency | Install extras: `pip install "molfeat[transformer]"` or `"molfeat[dgl]"` | - skills/sciagent/molfeat-molecular-featurization/references/available_featurizers.md, line 7
Pre-trained transformer models generating molecular embeddings from SMILES/SELFIES strings. Require `pip install "molfeat[transformer]"`. - skills/sciagent/molfeat-molecular-featurization/references/available_featurizers.md, line 22
Pre-trained GNN models operating on molecular graph structures. Require `pip install "molfeat[dgl]"` or `"molfeat[graphormer]"`. - skills/sciagent/molfeat-molecular-featurization/references/available_featurizers.md, line 117
pip install "molfeat[transformer]" # ChemBERTa, ChemGPT, MolT5, Roberta - skills/sciagent/molfeat-molecular-featurization/references/available_featurizers.md, line 118
pip install "molfeat[dgl]" # GIN variants, JTVAE - skills/sciagent/molfeat-molecular-featurization/references/available_featurizers.md, line 119
pip install "molfeat[graphormer]" # Graphormer - skills/sciagent/molfeat-molecular-featurization/references/available_featurizers.md, line 120
pip install "molfeat[fcd]" # FCD - skills/sciagent/molfeat-molecular-featurization/references/available_featurizers.md, line 121
pip install "molfeat[map4]" # MAP4 - skills/sciagent/molfeat-molecular-featurization/references/available_featurizers.md, line 122
pip install "molfeat[all]" # Everything
Runs commands on your computer
The author does not mention this.
Found in 1 place.
Install
Paste this into your terminal. It downloads exactly the version we scanned, not whatever is newest.
if [ -e ~/.agents/skills/'molfeat-molecular-featurization' ] || [ -L ~/.agents/skills/'molfeat-molecular-featurization' ]; then echo 'A skill folder named molfeat-molecular-featurization already exists — not replacing it' >&2; false; else d=$(mktemp -d) && git clone --quiet --filter=blob:none --no-checkout 'https://github.com/BioTender-max/awesome-bio-agent-skills' "$d" && git -C "$d" checkout --quiet '8cbdd18837aa6296c4e77616a03b323bd69b57b1' -- 'skills/sciagent/molfeat-molecular-featurization' && mkdir -p ~/.agents/skills && cp -R "$d"/'skills/sciagent/molfeat-molecular-featurization' ~/.agents/skills/'molfeat-molecular-featurization' && 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-molecular-featurization' ~/.claude/skills/'molfeat-molecular-featurization' (other agents: ~/.cursor/skills, ~/.copilot/skills, ~/.gemini/skills, ~/.gemini/config/skills, ~/.config/opencode/skills). Or install through the finder skill, which does both.
Badge for your README
The badge for BioTender-max/awesome-bio-agent-skills shows the score of its lowest-scoring skill.
[](https://zalavijaysinh.github.io/skilltrust/repos/BioTender-max/awesome-bio-agent-skills/)
Score history
| Date | Version | Score |
|---|
| 2026-11-07 | 8cbdd18 | 80 |